Q105224087

[object Object]
Name(2r,3r,4s,5r,6r)-2-{[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-14-hydroxy-15-[(2r,5s)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
WikidataQ105224087
Mol. formulaC41H68O14
CAS registry number-
Mol. weight784.9718

Representations

Temporary LOTUS idLTS0128408
Name(2r,3r,4s,5r,6r)-2-{[(1s,3r,6s,8r,9s,11s,12s,14s,15r,16r)-14-hydroxy-15-[(2r,5s)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILESCC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1
2D SMILESCC(C)(O)C1CCC(C)(C2C(O)CC3(C)C4CC(OC5OC(CO)C(O)C(O)C5O)C5C(C)(C)C(OC6OCC(O)C(O)C6O)CCC56CC46CCC23C)O1
IUPAC name(2R,3R,4S,5R,6R)-2-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-9-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChIInChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,34+,37+,38-,39+,40-,41+/m0/s1
InChIKeyQMNWISYXSJWHRY-ROZXYPNLSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCC1C2CCC3C2CCC45CC65CCCCC6CCC34

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Malvaceae  Waltheria  Waltheria communis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Astragalus  Astragalus microcephalus Wikidata logo
Ref:
Wikidata logo

KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Fabaceae  Astragalus  Astragalus thracicus 
Ref:

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsCucurbitane triterpenoids

Molecular Properties

Total atom number123
Heavy atom number55
Bond count62
Number of carbons41
Minimal number of rings8
Maximal number of rings20

Molecular Descriptors

NP-likeness score 1.19
Alogp-0.35
Alogp20.12
Apol 128.7299
Bpol 83.9181
EccentricConnectivityIndexDescriptor 1716
FmfDescriptor 0.6727
Fsp3 1
FragmentComplexityDescriptor 13930.14
PetitjeanNumber 0.4737
LipinskiRuleOf5Failures 3
WienerPathNumber11181
Xlogp 3.326
ZagrebIndex 336
TopoPSA 228.22