Q105270173

[object Object]
Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
WikidataQ105270173
Mol. formulaC41H66O13
CAS registry number-
Mol. weight766.9565

Representations

Temporary LOTUS idLTS0137322
Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
Canonical SMILESCC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1
2D SMILESCC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1
IUPAC name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-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/C41H66O13/c1-36(2)13-15-41(35(50)54-34-32(49)30(47)29(46)24(18-42)52-34)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(53-33-31(48)28(45)23(44)19-51-33)38(4,20-43)25(37)9-12-40(26,39)6/h7,22-34,42-49H,8-20H2,1-6H3
InChIKeyUCVNVSOIAFGLPL-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3CCCCC3CCC2C4CCC5CCCCC5C4C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Chenopodiaceae  Chenopodium  Chenopodium quinoa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Chenopodiaceae  Chenopodium  Chenopodium quinoa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Caprifoliaceae  Lonicera  Lonicera macranthoides Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Medicago  Medicago arabica Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Medicago  Medicago polymorpha Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rosaceae  Sanguisorba  Sanguisorba officinalis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Araliaceae  Hedera  Hedera nepalensis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Medicago  Medicago arabica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsOleanane triterpenoids

Molecular Properties

Total atom number120
Heavy atom number54
Bond count60
Number of carbons41
Minimal number of rings7
Maximal number of rings16

Molecular Descriptors

NP-likeness score 1.18
Alogp2.19
Alogp24.8
Apol 126.5943
Bpol 80.7737
EccentricConnectivityIndexDescriptor 1944
FmfDescriptor 0.6852
Fsp3 0.9268
FragmentComplexityDescriptor 13014.13
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber11539
Xlogp 5.749
ZagrebIndex 318
TopoPSA 215.83