Q104396462

[object Object]
Name(1r,3ar,5as,6s,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,3ah,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate
WikidataQ104396462
Mol. formulaC37H54O4
CAS registry number-
Mol. weight562.8236

Representations

Temporary LOTUS idLTS0238864
Name(1r,3ar,5as,6s,7s,9ar,9br,11ar)-1-[(2s,3r,5r)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-6,9a,11a-trimethyl-5-oxo-1h,2h,3h,3ah,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl benzoate
Canonical SMILESCC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4[C@H](C)[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C
2D SMILESCCC(CC(O)C(C)C1CCC2C3=CC(=O)C4C(C)C(OC(=O)c5ccccc5)CCC4(C)C3CCC21C)C(C)C
IUPAC name(1R,3aR,5aS,6S,7S,9aR,9bR,11aR)-1-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-6,9a,11a-trimethyl-5-oxo-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl benzoate
InChIInChI=1S/C37H54O4/c1-8-25(22(2)3)20-31(38)23(4)28-14-15-29-27-21-32(39)34-24(5)33(41-35(40)26-12-10-9-11-13-26)17-19-37(34,7)30(27)16-18-36(28,29)6/h9-13,21-25,28-31,33-34,38H,8,14-20H2,1-7H3/t23-,24+,25+,28+,29-,30-,31+,33-,34+,36+,37+/m0/s1
InChIKeyPQWWCRLPWBAFIP-PRQOAQHDSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(Cc1ccccc1)C2CCC3C4C(=CCC3C2)C5CCCC5CC4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Solanum  Solanum marginatum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Solanum  Solanum incanum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Solanum  Solanum virginianum Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Solanum  Solanum aethiopicum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Solanum  Solanum sisymbriifolium Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Solanum  Solanum virginianum Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Solanum  Solanum aethiopicum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Solanum  Solanum lasiocarpum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Solanum  Solanum incanum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsEcdysteroids

Molecular Properties

Total atom number95
Heavy atom number41
Bond count45
Number of carbons37
Minimal number of rings5
Maximal number of rings11

Molecular Descriptors

NP-likeness score 1.02
Alogp8.35
Alogp269.67
Apol 104.3348
Bpol 62.8652
EccentricConnectivityIndexDescriptor 1312
FmfDescriptor 0.6098
Fsp3 0.7297
FragmentComplexityDescriptor 8161.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber5940
Xlogp 10.358
ZagrebIndex 228
TopoPSA 63.6