Q105139342

[object Object]
Name(3s,4ar,6ar,6br,8ar,12bs,14ar,14br)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12b,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate
WikidataQ105139342
Mol. formulaC39H56O3
CAS registry number-
Mol. weight572.8616

Representations

Temporary LOTUS idLTS0267439
Name(3s,4ar,6ar,6br,8ar,12bs,14ar,14br)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12b,13,14,14a-tetradecahydropicen-3-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate
Canonical SMILESCC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1
2D SMILESCC1(C)C=C2C3CCC4C5(C)CCC(OC(=O)C=Cc6ccc(O)cc6)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC1
IUPAC name(3S,4aR,6aR,6bR,8aR,12bS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12b,13,14,14a,14b-icosahydropicen-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
InChIInChI=1S/C39H56O3/c1-34(2)21-22-36(5)23-24-38(7)28(29(36)25-34)14-15-31-37(6)19-18-32(35(3,4)30(37)17-20-39(31,38)8)42-33(41)16-11-26-9-12-27(40)13-10-26/h9-13,16,25,28,30-32,40H,14-15,17-24H2,1-8H3/b16-11+/t28-,30+,31-,32+,36-,37+,38-,39-/m1/s1
InChIKeyKDQKVXOSQODEFX-XDQWKSELSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(CC=Cc1ccccc1)C2CCC3C(CCC4C5CCC6C(=CCCC6)C5CCC34)C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lecythidaceae  Barringtonia  Barringtonia racemosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lecythidaceae  Barringtonia  Barringtonia asiatica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsOleanane triterpenoids

Molecular Properties

Total atom number98
Heavy atom number42
Bond count47
Number of carbons39
Minimal number of rings6
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1
Alogp9.55
Alogp291.15
Apol 108.3864
Bpol 64.0936
EccentricConnectivityIndexDescriptor 1411
FmfDescriptor 0.7619
Fsp3 0.7179
FragmentComplexityDescriptor 8887.03
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber6191
Xlogp 13.671
ZagrebIndex 250
TopoPSA 46.53