Q105302505

[object Object]
NameMethyl 11-(acetyloxy)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
WikidataQ105302505
Mol. formulaC33H52O6
CAS registry number-
Mol. weight544.7636

Representations

Temporary LOTUS idLTS0206722
NameMethyl 11-(acetyloxy)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
Canonical SMILESCOC(=O)C12CCC(C)C(C)(O)C1C1=CCC3C4(C)CC(OC(C)=O)C(O)C(C)(C)C4CCC3(C)C1(C)CC2
2D SMILESCOC(=O)C12CCC(C)C(C)(O)C1C1=CCC3C4(C)CC(OC(C)=O)C(O)C(C)(C)C4CCC3(C)C1(C)CC2
IUPAC namemethyl 11-(acetyloxy)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-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/C33H52O6/c1-19-12-15-33(27(36)38-9)17-16-30(6)21(25(33)32(19,8)37)10-11-24-29(5)18-22(39-20(2)34)26(35)28(3,4)23(29)13-14-31(24,30)7/h10,19,22-26,35,37H,11-18H2,1-9H3
InChIKeyWDLTZQAZOXFRGL-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2C3CCCCC3CCC2C4CCC5CCCCC5C4C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Urticaceae  Myrianthus  Myrianthus arboreus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Urticaceae  Musanga  Musanga cecropioides Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsUrsane and Taraxastane triterpenoids

Molecular Properties

Total atom number91
Heavy atom number39
Bond count43
Number of carbons33
Minimal number of rings5
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1.22
Alogp4.98
Alogp224.82
Apol 97.5652
Bpol 62.5948
EccentricConnectivityIndexDescriptor 897
FmfDescriptor 0.5641
Fsp3 0.8788
FragmentComplexityDescriptor 7543.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber4182
Xlogp 6.598
ZagrebIndex 234
TopoPSA 93.06