Q104253674

[object Object]
Name15-(5-ethyl-6-methylheptan-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol
WikidataQ104253674
Mol. formulaC31H54O
CAS registry number-
Mol. weight442.761

Representations

Temporary LOTUS idLTS0080141
Name15-(5-ethyl-6-methylheptan-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol
Canonical SMILESCCC(CCC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC45CC35CCC12C)C(C)C
2D SMILESCCC(CCC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC45CC35CCC12C)C(C)C
IUPAC name15-(5-ethyl-6-methylheptan-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol
InChIInChI=1S/C31H54O/c1-8-23(20(2)3)10-9-21(4)24-13-15-29(7)27-12-11-25-22(5)26(32)14-16-30(25)19-31(27,30)18-17-28(24,29)6/h20-27,32H,8-19H2,1-7H3
InChIKeyLBTUQKGUXXABKQ-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC23CC43CCC5CCCC5C4CCC2C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Orchidaceae  Nervilia  Nervilia plicata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Orchidaceae  Nervilia  Nervilia plicata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsCycloartane triterpenoids

Molecular Properties

Total atom number86
Heavy atom number32
Bond count36
Number of carbons31
Minimal number of rings5
Maximal number of rings17

Molecular Descriptors

NP-likeness score 1
Alogp8.24
Alogp267.86
Apol 91.3688
Bpol 59.0332
EccentricConnectivityIndexDescriptor 789
FmfDescriptor 0.5625
Fsp3 1
FragmentComplexityDescriptor 7108.01
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 1
WienerPathNumber2810
Xlogp 13.46
ZagrebIndex 192
TopoPSA 20.23