Q104992021

[object Object]
Name(1r,3ar,5as,9as,9br,11ar)-1-[(2r,3e,5r)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one
WikidataQ104992021
Mol. formulaC29H46O
CAS registry number-
Mol. weight410.676

Representations

Temporary LOTUS idLTS0245136
Name(1r,3ar,5as,9as,9br,11ar)-1-[(2r,3e,5r)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one
Canonical SMILESCC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C
2D SMILESCCC(C=CC(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC21C)C(C)C
IUPAC name(1R,3aR,5aS,9aS,9bR,11aR)-1-[(2R,3E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
InChIInChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-22,25-27H,7,10,12-18H2,1-6H3/b9-8+/t20-,21+,22+,25-,26+,27+,28+,29-/m1/s1
InChIKeyDZUAZCZFSVNHEF-LMJWDVFBSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3CCCC3CCC2C4CCCCC4C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Scrophulariaceae  Verbascum  Verbascum thapsus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Sapotaceae  Chrysophyllum  Chrysophyllum africanum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsErgostane steroids

Molecular Properties

Total atom number76
Heavy atom number30
Bond count33
Number of carbons29
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.02
Alogp7.31
Alogp253.49
Apol 82.5145
Bpol 51.2455
EccentricConnectivityIndexDescriptor 725
FmfDescriptor 0.5667
Fsp3 0.8276
FragmentComplexityDescriptor 5371.01
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 1
WienerPathNumber2463
Xlogp 10.852
ZagrebIndex 168
TopoPSA 17.07