Q105372800

[object Object]
Name(1s,2r,4as,6as,6br,8as,10s,12as,12br,14br)-10-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid
WikidataQ105372800
Mol. formulaC39H54O4
CAS registry number-
Mol. weight586.8451

Representations

Temporary LOTUS idLTS0252951
Name(1s,2r,4as,6as,6br,8as,10s,12as,12br,14br)-10-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid
Canonical SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](C(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
2D SMILESCC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(C(=O)C=Cc6ccc(O)cc6)C(C)(C)C5CCC43C)C2C1C
IUPAC name(1S,2R,4aS,6aS,6bR,8aS,10S,12aS,12bR,14bR)-10-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-1,2,6a,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/C39H54O4/c1-24-16-21-39(34(42)43)23-22-37(6)29(33(39)25(24)2)13-15-32-36(5)19-17-28(35(3,4)31(36)18-20-38(32,37)7)30(41)14-10-26-8-11-27(40)12-9-26/h8-14,24-25,28,31-33,40H,15-23H2,1-7H3,(H,42,43)/b14-10+/t24-,25+,28-,31+,32-,33-,36+,37-,38-,39+/m1/s1
InChIKeyZDWLHNHYDOEVLT-SHLKIYQRSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc(cc1)C=CCC2CCC3C(CCC4C5C(=CCC43)C6CCCCC6CC5)C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Sapotaceae  Mimusops  Mimusops elengi Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsUrsane and Taraxastane triterpenoids

Molecular Properties

Total atom number97
Heavy atom number43
Bond count48
Number of carbons39
Minimal number of rings6
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1.15
Alogp8.58
Alogp273.6
Apol 107.8548
Bpol 60.9492
EccentricConnectivityIndexDescriptor 1378
FmfDescriptor 0.7209
Fsp3 0.6923
FragmentComplexityDescriptor 8598.04
PetitjeanNumber 0.4737
LipinskiRuleOf5Failures 2
WienerPathNumber6296
Xlogp 11.725
ZagrebIndex 254
TopoPSA 74.6