Q104953338

[object Object]
NameMethyl (4as,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-11-hydroxy-9-(hydroxymethyl)-10-{[(2e)-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-carboxylate
WikidataQ104953338
Mol. formulaC40H56O7
CAS registry number-
Mol. weight648.87

Representations

Temporary LOTUS idLTS0012962
NameMethyl (4as,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-11-hydroxy-9-(hydroxymethyl)-10-{[(2e)-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-carboxylate
Canonical SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](OC(=O)/C=C/c5ccc(O)cc5)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
2D SMILESCOC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CC(O)C(OC(=O)C=Cc5ccc(O)cc5)C(C)(CO)C4CCC3(C)C1(C)CC2
IUPAC namemethyl (4aS,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-11-hydroxy-9-(hydroxymethyl)-10-{[(2E)-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-carboxylate
InChIInChI=1S/C40H56O7/c1-35(2)18-20-40(34(45)46-7)21-19-38(5)27(28(40)22-35)13-14-31-36(3)23-29(43)33(37(4,24-41)30(36)16-17-39(31,38)6)47-32(44)15-10-25-8-11-26(42)12-9-25/h8-13,15,28-31,33,41-43H,14,16-24H2,1-7H3/b15-10+/t28-,29+,30+,31+,33-,36-,37-,38+,39+,40-/m0/s1
InChIKeyCCHRNRMZYIOHPD-DWKJEUTJSA-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  Malvaceae  Microcos  Microcos paniculata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsOleanane triterpenoids

Molecular Properties

Total atom number103
Heavy atom number47
Bond count52
Number of carbons40
Minimal number of rings6
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1.04
Alogp6.86
Alogp247.05
Apol 113.3544
Bpol 66.9676
EccentricConnectivityIndexDescriptor 1614
FmfDescriptor 0.6809
Fsp3 0.7
FragmentComplexityDescriptor 9502.07
PetitjeanNumber 0.4762
LipinskiRuleOf5Failures 2
WienerPathNumber8042
Xlogp 9.323
ZagrebIndex 274
TopoPSA 113.29