Q105246619

[object Object]
Name(4as,6as,6br,8ar,9s,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
WikidataQ105246619
Mol. formulaC30H48O5
CAS registry number-
Mol. weight488.7003

Representations

Temporary LOTUS idLTS0103632
Name(4as,6as,6br,8ar,9s,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
2D SMILESCC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1
IUPAC name(4aS,6aS,6bR,8aR,9S,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23-,26-,27+,28+,29+,30-/m0/s1
InChIKeyRWNHLTKFBKYDOJ-WLVUEYHVSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3CCCCC3CCC2C4CCC5CCCCC5C4C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fagaceae  Castanopsis  Castanopsis fissa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rosaceae  Photinia  Photinia serratifolia Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Premna  Premna microphylla Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsOleanane triterpenoids

Molecular Properties

Total atom number83
Heavy atom number35
Bond count39
Number of carbons30
Minimal number of rings5
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1.17
Alogp4.36
Alogp219.05
Apol 88.8161
Bpol 53.4319
EccentricConnectivityIndexDescriptor 717
FmfDescriptor 0.6286
Fsp3 0.9
FragmentComplexityDescriptor 6379.05
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber3114
Xlogp 7.537
ZagrebIndex 214
TopoPSA 97.99