Q105383060

[object Object]
Name2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,6a,6b,9,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate
WikidataQ105383060
Mol. formulaC43H68O15
CAS registry number-
Mol. weight824.9927

Representations

Temporary LOTUS idLTS0153762
Name2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,6a,6b,9,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate
Canonical SMILESCOC(=O)C1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1
2D SMILESCOC(=O)C1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1
IUPAC name2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,6a,6b,9,9,12a-hexamethyl-10-{[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,12b,13,14b-icosahydropicene-2,4a-dicarboxylate
InChIInChI=1S/C43H68O15/c1-38(2)25-10-13-42(6)26(40(25,4)12-11-27(38)57-34-32(50)30(48)28(46)23(19-44)55-34)9-8-21-22-18-39(3,36(52)54-7)14-16-43(22,17-15-41(21,42)5)37(53)58-35-33(51)31(49)29(47)24(20-45)56-35/h8,22-35,44-51H,9-20H2,1-7H3
InChIKeyZTOAHWRIPFPUAC-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3CCCCC3CCC2C4CCC5CCCCC5C4C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Phytolaccaceae  Phytolacca  Phytolacca thyrsiflora Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsOleanane triterpenoids

Molecular Properties

Total atom number126
Heavy atom number58
Bond count64
Number of carbons43
Minimal number of rings7
Maximal number of rings16

Molecular Descriptors

NP-likeness score 1.22
Alogp2.14
Alogp24.58
Apol 133.0519
Bpol 85.8341
EccentricConnectivityIndexDescriptor 2102
FmfDescriptor 0.6379
Fsp3 0.907
FragmentComplexityDescriptor 14118.15
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber13978
Xlogp 4.465
ZagrebIndex 338
TopoPSA 242.13