Q105250716

[object Object]
Name(1r,5r,6r,9s,10s,13s,15s)-6-[(2r,5r)-5,6-dimethylheptan-2-yl]-5,9-dimethylpentacyclo[11.4.1.0¹,¹³.0²,¹⁰.0⁵,⁹]octadec-2-en-15-yl acetate
WikidataQ105250716
Mol. formulaC31H50O2
CAS registry number-
Mol. weight454.7287

Representations

Temporary LOTUS idLTS0255546
Name(1r,5r,6r,9s,10s,13s,15s)-6-[(2r,5r)-5,6-dimethylheptan-2-yl]-5,9-dimethylpentacyclo[11.4.1.0¹,¹³.0²,¹⁰.0⁵,⁹]octadec-2-en-15-yl acetate
Canonical SMILESCC(=O)O[C@H]1CC[C@@]23C[C@@]2(CC[C@@H]2C3=CC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](C)C(C)C)CC[C@@]23C)C1
2D SMILESCC(=O)OC1CCC23CC2(CCC2C3=CCC3(C)C(C(C)CCC(C)C(C)C)CCC23C)C1
IUPAC name(1R,5R,6R,9S,10S,13S,15S)-6-[(2R,5R)-5,6-dimethylheptan-2-yl]-5,9-dimethylpentacyclo[11.4.1.0¹,¹³.0²,¹⁰.0⁵,⁹]octadec-2-en-15-yl acetate
InChIInChI=1S/C31H50O2/c1-20(2)21(3)8-9-22(4)25-11-14-29(7)26-13-16-30-18-24(33-23(5)32)10-17-31(30,19-30)27(26)12-15-28(25,29)6/h12,20-22,24-26H,8-11,13-19H2,1-7H3/t21-,22-,24+,25-,26-,28-,29+,30-,31+/m1/s1
InChIKeySDLCSUHRLLDPBW-RZCZOLKISA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C(CCC34CCCCC24C3)C5CCCC5C1

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 number83
Heavy atom number33
Bond count37
Number of carbons31
Minimal number of rings5
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1
Alogp7.59
Alogp257.63
Apol 89.5036
Bpol 57.5343
EccentricConnectivityIndexDescriptor 899
FmfDescriptor 0.5455
Fsp3 0.9032
FragmentComplexityDescriptor 6513.02
PetitjeanNumber 0.4706
LipinskiRuleOf5Failures 1
WienerPathNumber3191
Xlogp 12.065
ZagrebIndex 196
TopoPSA 26.3