Q104399956

[object Object]
Name(4as,6as)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
WikidataQ104399956
Mol. formulaC30H48O3
CAS registry number-
Mol. weight456.7014

Representations

Temporary LOTUS idLTS0273261
Name(4as,6as)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
Canonical SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
2D SMILESCC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
IUPAC name(4aS,6aS)-10-hydroxy-2,2,6a,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/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20?,21?,22?,23?,27?,28-,29?,30+/m1/s1
InChIKeyMIJYXULNPSFWEK-VWMTUPGMSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3CCCCC3CCC2C4CCC5CCCCC5C4C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Meliaceae  Ekebergia  Ekebergia capensis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsOleanane triterpenoids

Molecular Properties

Total atom number81
Heavy atom number33
Bond count37
Number of carbons30
Minimal number of rings5
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1.18
Alogp6.42
Alogp241.24
Apol 87.2121
Bpol 53.4319
EccentricConnectivityIndexDescriptor 673
FmfDescriptor 0.6667
Fsp3 0.9
FragmentComplexityDescriptor 6169.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber2660
Xlogp 9.052
ZagrebIndex 204
TopoPSA 57.53