Q105238603

[object Object]
Name(2s,3r,4s,5r)-2-[(1s,1's,4'r,5r,5'r,6'r,10's,12's,13's,16'r,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-4-oloxy]oxane-3,4,5-triol
WikidataQ105238603
Mol. formulaC35H54O9
CAS registry number-
Mol. weight618.7992

Representations

Temporary LOTUS idLTS0230807
Name(2s,3r,4s,5r)-2-[(1s,1's,4'r,5r,5'r,6'r,10's,12's,13's,16'r,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-4-oloxy]oxane-3,4,5-triol
Canonical SMILESC[C@@H]1CC2(OC(O)[C@]3(C)O[C@H]23)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@H]21
2D SMILESCC1CC2(OC3CC4(C)C5CCC6C(C)(C)C(OC7OCC(O)C(O)C7O)CCC67CC57CCC4(C)C13)OC(O)C1(C)OC21
IUPAC name(2S,3R,4S,5R)-2-[(1S,1'S,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,21'R)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-4-oloxy]oxane-3,4,5-triol
InChIInChI=1S/C35H54O9/c1-17-13-35(27-32(6,43-27)28(39)44-35)42-19-14-31(5)21-8-7-20-29(2,3)22(41-26-25(38)24(37)18(36)15-40-26)9-10-33(20)16-34(21,33)12-11-30(31,4)23(17)19/h17-28,36-39H,7-16H2,1-6H3/t17-,18-,19+,20+,21+,22?,23+,24+,25-,26+,27+,28?,30-,31+,32-,33-,34+,35?/m1/s1
InChIKeyRKNTVINERUAWJC-LXVMFROXSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2OC2C13OC4CC5C(CCC67CC87CCCCC8CCC56)C4CC3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Actaea  Actaea racemosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Actaea  Actaea racemosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Actaea  Actaea racemosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Actaea  Actaea racemosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Actaea  Actaea racemosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Actaea  Actaea racemosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Actaea  Actaea racemosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Actaea  Actaea cimicifuga Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Actaea  Actaea simplex Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Actaea  Actaea racemosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Actaea  Actaea cimicifuga Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Actaea  Actaea cimicifuga Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Actaea  Actaea cimicifuga Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Actaea  Actaea racemosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Actaea  Actaea racemosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Actaea  Actaea racemosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Actaea  Actaea racemosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Actaea  Actaea racemosa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsTriterpenoids|TriterpenoidsCucurbitane triterpenoids|Cycloartane triterpenoids

Molecular Properties

Total atom number98
Heavy atom number44
Bond count52
Number of carbons35
Minimal number of rings9
Maximal number of rings26

Molecular Descriptors

NP-likeness score 1
Alogp2.54
Alogp26.43
Apol 104.8248
Bpol 68.6132
EccentricConnectivityIndexDescriptor 1466
FmfDescriptor 0.7727
Fsp3 1
FragmentComplexityDescriptor 9344.09
PetitjeanNumber 0.4737
LipinskiRuleOf5Failures 2
WienerPathNumber6590
Xlogp 6.19
ZagrebIndex 290
TopoPSA 130.37