Q104922283

[object Object]
Name1-(5-isopropyl-6-methylhepta-3,6-dien-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol
WikidataQ104922283
Mol. formulaC30H48O
CAS registry number-
Mol. weight424.7026

Representations

Temporary LOTUS idLTS0151686
Name1-(5-isopropyl-6-methylhepta-3,6-dien-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol
Canonical SMILESC=C(C)C(C=CC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C
2D SMILESC=C(C)C(C=CC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C
IUPAC name9a,11a-dimethyl-1-[6-methyl-5-(propan-2-yl)hepta-3,6-dien-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol
InChIInChI=1S/C30H48O/c1-19(2)24(20(3)4)10-8-21(5)26-12-13-27-25-11-9-22-18-23(31)14-16-29(22,6)28(25)15-17-30(26,27)7/h8-10,20-21,23-28,31H,1,11-18H2,2-7H3
InChIKeyBALNAVKTUKBYSD-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2CCCCC2C3CCC4CCCC4C3C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Metazoa  Porifera  Halichondriidae  Topsentia  Topsentia ophiraphidites Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Orchidaceae  Nervilia  Nervilia plicata Wikidata logo
 Eukaryota  Metazoa  Mollusca  Semelidae  Ervilia  Ervilia purpurea Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Metazoa  Mollusca  Semelidae  Ervilia  Ervilia purpurea Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Orchidaceae  Nervilia  Nervilia plicata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsCholestane steroids

Molecular Properties

Total atom number79
Heavy atom number31
Bond count34
Number of carbons30
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1
Alogp7.7
Alogp259.22
Apol 85.6081
Bpol 52.4739
EccentricConnectivityIndexDescriptor 754
FmfDescriptor 0.5484
Fsp3 0.8
FragmentComplexityDescriptor 5794.01
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 1
WienerPathNumber2700
Xlogp 10.877
ZagrebIndex 174
TopoPSA 20.23