Q104923334

[object Object]
Name(4as,6as,6br,8ar,9r,10s,12ar,12br,14bs)-9-(hydroxymethyl)-10-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-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
WikidataQ104923334
Mol. formulaC39H54O6
CAS registry number-
Mol. weight618.8439

Representations

Temporary LOTUS idLTS0033726
Name(4as,6as,6br,8ar,9r,10s,12ar,12br,14bs)-9-(hydroxymethyl)-10-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-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)CC[C@H](OC(=O)C=Cc6ccc(O)cc6)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
2D SMILESCC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C=Cc6ccc(O)cc6)C(C)(CO)C5CCC43C)C2C1
IUPAC name(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-9-(hydroxymethyl)-10-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-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/C39H54O6/c1-34(2)19-21-39(33(43)44)22-20-37(5)27(28(39)23-34)12-13-30-35(3)17-16-31(36(4,24-40)29(35)15-18-38(30,37)6)45-32(42)14-9-25-7-10-26(41)11-8-25/h7-12,14,28-31,40-41H,13,15-24H2,1-6H3,(H,43,44)/t28-,29+,30+,31-,35-,36-,37+,38+,39-/m0/s1
InChIKeyBCJLQRJLEJBGFM-KRAILMGQSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(CC=Cc1ccccc1)C2CCC3C(CCC4C5C(=CCC43)C6CCCCC6CC5)C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Onagraceae  Ludwigia  Ludwigia octovalvis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsOleanane triterpenoids

Molecular Properties

Total atom number99
Heavy atom number45
Bond count50
Number of carbons39
Minimal number of rings6
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1.14
Alogp7.57
Alogp257.38
Apol 109.4588
Bpol 62.8652
EccentricConnectivityIndexDescriptor 1512
FmfDescriptor 0.7111
Fsp3 0.6923
FragmentComplexityDescriptor 8836.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber7288
Xlogp 10.243
ZagrebIndex 264
TopoPSA 104.06