Q105219337

[object Object]
Name4,8a-dimethyl (2r,3r,4r,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
WikidataQ105219337
Mol. formulaC32H50O7
CAS registry number-
Mol. weight546.7364

Representations

Temporary LOTUS idLTS0268321
Name4,8a-dimethyl (2r,3r,4r,4ar,6ar,6bs,8as,11r,12r,12as,14ar,14br)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
Canonical SMILESCOC(=O)[C@]12CC[C@@H](C)[C@@](C)(O)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)OC)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
2D SMILESCOC(=O)C12CCC(C)C(C)(O)C1C1=CCC3C4(C)CC(O)C(O)C(C)(C(=O)OC)C4CCC3(C)C1(C)CC2
IUPAC name4,8a-dimethyl (2R,3R,4R,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-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/C32H50O7/c1-18-11-14-32(26(36)39-8)16-15-28(3)19(23(32)31(18,6)37)9-10-21-27(2)17-20(33)24(34)30(5,25(35)38-7)22(27)12-13-29(21,28)4/h9,18,20-24,33-34,37H,10-17H2,1-8H3/t18-,20-,21-,22-,23-,24+,27-,28-,29-,30-,31-,32+/m1/s1
InChIKeyQEQHVGFOGHYBSV-XBZSYFKRSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3CCCCC3CCC2C4CCC5CCCCC5C4C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rosaceae  Rubus  Rubus xanthocarpus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsUrsane and Taraxastane triterpenoids

Molecular Properties

Total atom number89
Heavy atom number39
Bond count43
Number of carbons32
Minimal number of rings5
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1.26
Alogp3.97
Alogp215.78
Apol 95.2737
Bpol 60.4083
EccentricConnectivityIndexDescriptor 895
FmfDescriptor 0.5641
Fsp3 0.875
FragmentComplexityDescriptor 7167.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber4130
Xlogp 5.598
ZagrebIndex 234
TopoPSA 113.29