Q104985766

[object Object]
Name(1s,3ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5s)-5,6-dimethylhept-3-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol
WikidataQ104985766
Mol. formulaC28H44O
CAS registry number-
Mol. weight396.6494

Representations

Temporary LOTUS idLTS0161885
Name(1s,3ar,7s,9ar,9bs,11ar)-1-[(2r,3e,5s)-5,6-dimethylhept-3-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol
Canonical SMILESCC(C)[C@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
2D SMILESCC(C)C(C)C=CC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC21C
IUPAC name(1S,3aR,7S,9aR,9bS,11aR)-1-[(2R,3E,5S)-5,6-dimethylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol
InChIInChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22+,24+,25+,26+,27+,28-/m1/s1
InChIKeyDNVPQKQSNYMLRS-LNHMRCHQSA-N
Deep SMILEScould not be computed
Murcko FrameworkC=1C=C2C(CCC3CCCC23)C4C1CCCC4

Organism taxonomy


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

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsErgostane steroids

Molecular Properties

Total atom number73
Heavy atom number29
Bond count32
Number of carbons28
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1
Alogp6.93
Alogp248.07
Apol 79.4209
Bpol 48.1011
EccentricConnectivityIndexDescriptor 696
FmfDescriptor 0.5862
Fsp3 0.7857
FragmentComplexityDescriptor 4964.01
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 1
WienerPathNumber2228
Xlogp 9.499
ZagrebIndex 164
TopoPSA 20.23