Q105311236

[object Object]
Name(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4as,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3h-picene-4a-carboxylate
WikidataQ105311236
Mol. formulaC36H56O10
CAS registry number-
Mol. weight648.8252

Representations

Temporary LOTUS idLTS0231652
Name(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4as,6as,6br,8ar,9r,10r,11r,12ar,12br,14bs)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-3h-picene-4a-carboxylate
Canonical SMILESCC1=C(C)[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1
2D SMILESCC1=C(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C(=O)OC2OC(CO)C(O)C(O)C2O)CC1
IUPAC name(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (4aS,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a-carboxylate
InChIInChI=1S/C36H56O10/c1-18-9-12-36(31(44)46-30-28(42)27(41)26(40)22(16-37)45-30)14-13-34(5)20(25(36)19(18)2)7-8-24-32(3)15-21(39)29(43)33(4,17-38)23(32)10-11-35(24,34)6/h7,21-30,37-43H,8-17H2,1-6H3/t21-,22-,23-,24-,25+,26-,27+,28-,29+,30+,32+,33+,34-,35-,36+/m1/s1
InChIKeyWRHBBCHPHUPWJL-JCMUWHDHSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CC2C3=CCC4C(CCC5CCCCC54)C3CCC2CC1

Organism taxonomy


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

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Combretaceae  Combretum  Combretum quadrangulare Wikidata logo
Ref:
Wikidata logo

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

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsUrsane and Taraxastane triterpenoids

Molecular Properties

Total atom number102
Heavy atom number46
Bond count51
Number of carbons36
Minimal number of rings6
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1.17
Alogp2.45
Alogp26
Apol 108.7204
Bpol 66.0096
EccentricConnectivityIndexDescriptor 1297
FmfDescriptor 0.6522
Fsp3 0.8611
FragmentComplexityDescriptor 9379.1
PetitjeanNumber 0.4706
LipinskiRuleOf5Failures 2
WienerPathNumber6980
Xlogp 4.835
ZagrebIndex 272
TopoPSA 177.14