Q105248645

[object Object]
Name6-(hydroxymethyl)-6,10,17,17,20,22,23-heptamethyl-2-oxapentacyclo[12.7.1.1³,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricos-14-en-7-ol
WikidataQ105248645
Mol. formulaC30H50O3
CAS registry number-
Mol. weight458.7173

Representations

Temporary LOTUS idLTS0146669
Name6-(hydroxymethyl)-6,10,17,17,20,22,23-heptamethyl-2-oxapentacyclo[12.7.1.1³,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricos-14-en-7-ol
Canonical SMILESCC1C2=C3CC(C)(C)CCC3(C)CC1OC1CC3C(C)(CO)C(O)CCC3(C)C(CC2)C1C
2D SMILESCC1C2=C3CC(C)(C)CCC3(C)CC1OC1CC3C(C)(CO)C(O)CCC3(C)C(CC2)C1C
IUPAC name6-(hydroxymethyl)-6,10,17,17,20,22,23-heptamethyl-2-oxapentacyclo[12.7.1.1³,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricos-14-en-7-ol
InChIInChI=1S/C30H50O3/c1-18-20-8-9-21-19(2)23(14-25-29(21,6)11-10-26(32)30(25,7)17-31)33-24(18)16-28(5)13-12-27(3,4)15-22(20)28/h18-19,21,23-26,31-32H,8-17H2,1-7H3
InChIKeyRZWDOQONUGCDNA-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C2CC(=C3CCCCC3C2)CCC4CC1CC5CCCCC45

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Medicago  Medicago lupulina Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Medicago  Medicago sativa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Medicago  Medicago lupulina Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Glycine  Glycine max Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Trifolium  Trifolium pratense Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsOleanane triterpenoids

Molecular Properties

Total atom number83
Heavy atom number33
Bond count37
Number of carbons30
Minimal number of rings5
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1
Alogp5.71
Alogp232.57
Apol 88.5457
Bpol 56.5763
EccentricConnectivityIndexDescriptor 669
FmfDescriptor 0.697
Fsp3 0.9333
FragmentComplexityDescriptor 6513.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber2649
Xlogp 7.195
ZagrebIndex 198
TopoPSA 49.69