Q104937219

[object Object]
Name10-(acetyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-1-carboxylic acid
WikidataQ104937219
Mol. formulaC32H50O4
CAS registry number-
Mol. weight498.7382

Representations

Temporary LOTUS idLTS0088610
Name10-(acetyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-1-carboxylic acid
Canonical SMILESCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C(=O)O)C(C)CCC4(C)CCC23C)C1(C)C
2D SMILESCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C(=O)O)C(C)CCC4(C)CCC23C)C1(C)C
IUPAC name10-(acetyloxy)-2,4a,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-1-carboxylic acid
InChIInChI=1S/C32H50O4/c1-19-11-14-29(5)17-18-31(7)21(26(29)25(19)27(34)35)9-10-23-30(6)15-13-24(36-20(2)33)28(3,4)22(30)12-16-32(23,31)8/h9,19,22-26H,10-18H2,1-8H3,(H,34,35)
InChIKeyBJOOCLFEDNCAQE-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3CCCCC3CCC2C4CCC5CCCCC5C4C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Isodon  Isodon rugosus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|TerpenoidsTriterpenoids|TriterpenoidsOleanane triterpenoids|Ursane 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
Alogp6.64
Alogp244.04
Apol 92.8677
Bpol 58.4923
EccentricConnectivityIndexDescriptor 840
FmfDescriptor 0.6111
Fsp3 0.875
FragmentComplexityDescriptor 6840.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber3490
Xlogp 10.099
ZagrebIndex 216
TopoPSA 63.6