Q105340746

[object Object]
Name(3s,4as,5s,6as,6br,8ar,10s,12ar,12br,14bs)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,5,10-triol
WikidataQ105340746
Mol. formulaC30H50O4
CAS registry number-
Mol. weight474.7167

Representations

Temporary LOTUS idLTS0275095
Name(3s,4as,5s,6as,6br,8ar,10s,12ar,12br,14bs)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,5,10-triol
Canonical SMILESCC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)C[C@@H]1O
2D SMILESCC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO)CC1O
IUPAC name(3S,4aS,5S,6aS,6bR,8aR,10S,12aR,12bR,14bS)-4a-(hydroxymethyl)-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-3,5,10-triol
InChIInChI=1S/C30H50O4/c1-25(2)14-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-28(21,6)29(18,7)15-24(34)30(19,17-31)16-23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,24-,27-,28+,29+,30+/m0/s1
InChIKeyXRTLKHZNPLDRSH-XRWCDFGBSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3CCCCC3CCC2C4CCC5CCCCC5C4C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Gymnema  Gymnema sylvestre Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsOleanane triterpenoids

Molecular Properties

Total atom number84
Heavy atom number34
Bond count38
Number of carbons30
Minimal number of rings5
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1
Alogp4.01
Alogp216.07
Apol 89.3477
Bpol 54.6603
EccentricConnectivityIndexDescriptor 730
FmfDescriptor 0.6471
Fsp3 0.9333
FragmentComplexityDescriptor 6622.04
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 1
WienerPathNumber2851
Xlogp 6.251
ZagrebIndex 210
TopoPSA 80.92