Q105208934

[object Object]
Name(1s,2r,4as,6as,6br,8as,10s,12ar,12br,14br)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid
WikidataQ105208934
Mol. formulaC32H50O4
CAS registry number-
Mol. weight498.7382

Representations

Temporary LOTUS idLTS0056283
Name(1s,2r,4as,6as,6br,8as,10s,12ar,12br,14br)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid
Canonical SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C
2D SMILESCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C(=O)O)CCC23C)C1(C)C
IUPAC name(1S,2R,4aS,6aS,6bR,8aS,10S,12aR,12bR,14bR)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
InChIInChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23-,24-,25+,26-,29+,30-,31-,32+/m1/s1
InChIKeyPHFUCJXOLZAQNH-JBMNWIDVSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3CCCCC3CCC2C4CCC5CCCCC5C4C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ebenaceae  Diospyros  Diospyros chloroxylon Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Helichrysum  Helichrysum stoechas Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsUrsane and Taraxastane triterpenoids

Molecular Properties

Total atom number86
Heavy atom number36
Bond count40
Number of carbons32
Minimal number of rings5
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1.17
Alogp6.85
Alogp246.88
Apol 92.8677
Bpol 58.4923
EccentricConnectivityIndexDescriptor 840
FmfDescriptor 0.6111
Fsp3 0.875
FragmentComplexityDescriptor 6840.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber3486
Xlogp 9.694
ZagrebIndex 216
TopoPSA 63.6