Q105297895

[object Object]
Name4-hydroxy-2,4a,6a,8a,12b,14a-hexamethyl-9-methylidene-2,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1h-picen-3-one
WikidataQ105297895
Mol. formulaC29H44O2
CAS registry number-
Mol. weight424.6595

Representations

Temporary LOTUS idLTS0113138
Name4-hydroxy-2,4a,6a,8a,12b,14a-hexamethyl-9-methylidene-2,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1h-picen-3-one
Canonical SMILESC=C1C=CCC2C1(C)CCC1C2(C)CCC2(C)C3CC(C)C(=O)C(O)C3(C)CCC12C
2D SMILESC=C1C=CCC2C1(C)CCC1C2(C)CCC2(C)C3CC(C)C(=O)C(O)C3(C)CCC12C
IUPAC name4-hydroxy-2,4a,6a,8a,12b,14a-hexamethyl-9-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-one
InChIInChI=1S/C29H44O2/c1-18-17-22-27(5,24(31)23(18)30)14-16-28(6)21-11-12-25(3)19(2)9-8-10-20(25)26(21,4)13-15-29(22,28)7/h8-9,18,20-22,24,31H,2,10-17H2,1,3-7H3
InChIKeyVVUDCWPSEIDKOG-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CCC2C(C1)CCC3C2CCC4C5CCCCC5CCC43

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Celastraceae  Acanthothamnus  Acanthothamnus aphyllus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsFriedelane triterpenoids

Molecular Properties

Total atom number75
Heavy atom number31
Bond count35
Number of carbons29
Minimal number of rings5
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1.02
Alogp5.91
Alogp234.94
Apol 81.9829
Bpol 49.0591
EccentricConnectivityIndexDescriptor 623
FmfDescriptor 0.7097
Fsp3 0.8276
FragmentComplexityDescriptor 5311.02
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber2216
Xlogp 9.81
ZagrebIndex 192
TopoPSA 37.3