Q105251677

[object Object]
Name4,8a-dimethyl (2s,3r,4s,4ar,6ar,6bs,8as,12as,14ar,14br)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
WikidataQ105251677
Mol. formulaC38H60O11
CAS registry number-
Mol. weight692.8779

Representations

Temporary LOTUS idLTS0115356
Name4,8a-dimethyl (2s,3r,4s,4ar,6ar,6bs,8as,12as,14ar,14br)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
Canonical SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(C(=O)OC)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
2D SMILESCOC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CC(O)C(OC5OC(CO)C(O)C(O)C5O)C(C)(C(=O)OC)C4CCC3(C)C1(C)CC2
IUPAC name4,8a-dimethyl (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylate
InChIInChI=1S/C38H60O11/c1-33(2)13-15-38(32(45)47-8)16-14-35(4)20(21(38)17-33)9-10-24-34(3)18-22(40)29(49-30-28(43)27(42)26(41)23(19-39)48-30)37(6,31(44)46-7)25(34)11-12-36(24,35)5/h9,21-30,39-43H,10-19H2,1-8H3/t21-,22-,23+,24+,25+,26+,27-,28+,29-,30-,34+,35+,36+,37-,38-/m0/s1
InChIKeySFDCJCLBKPVTLL-CGZIXDKBSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3CCCCC3CCC2C4CCC5CCCCC5C4C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Castanospermum  Castanospermum australe Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsOleanane triterpenoids

Molecular Properties

Total atom number109
Heavy atom number49
Bond count54
Number of carbons38
Minimal number of rings6
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1.09
Alogp3.33
Alogp211.08
Apol 115.7096
Bpol 75.1724
EccentricConnectivityIndexDescriptor 1452
FmfDescriptor 0.5918
Fsp3 0.8947
FragmentComplexityDescriptor 10644.11
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber8266
Xlogp 5.906
ZagrebIndex 288
TopoPSA 172.21