Q105167876

[object Object]
Name(1s,2s,5s,6s,7r,9r,15s,16r)-15-[(1s)-1-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,15-dihydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-11-en-3-one
WikidataQ105167876
Mol. formulaC29H40O8
CAS registry number-
Mol. weight516.6242

Representations

Temporary LOTUS idLTS0259475
Name(1s,2s,5s,6s,7r,9r,15s,16r)-15-[(1s)-1-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,15-dihydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-11-en-3-one
Canonical SMILESCO[C@H]1CC(=O)[C@@]2(C)[C@H]3CC[C@]4(C)C(=C3C[C@H]3O[C@]32[C@H]1O)CC[C@@]4(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
2D SMILESCOC1CC(=O)C2(C)C3CCC4(C)C(=C3CC3OC32C1O)CCC4(O)C(C)(O)C1CC(C)=C(C)C(=O)O1
IUPAC name(1S,2S,5S,6S,7R,9R,15S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1-hydroxyethyl]-6,15-dihydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-11-en-3-one
InChIInChI=1S/C29H40O8/c1-14-11-21(36-24(32)15(14)2)27(5,33)28(34)10-8-17-16-12-22-29(37-22)23(31)19(35-6)13-20(30)26(29,4)18(16)7-9-25(17,28)3/h18-19,21-23,31,33-34H,7-13H2,1-6H3/t18-,19-,21+,22+,23-,25+,26+,27-,28-,29-/m0/s1
InChIKeyMMLYMHIYQXEBTR-QRVCPTAHSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=CCC1CC2CCC3=C4CC5OC65CCCCC6C4CCC32

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Physalis  Physalis lagascae Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Physalis  Physalis minima Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsErgostane steroids

Molecular Properties

Total atom number77
Heavy atom number37
Bond count42
Number of carbons29
Minimal number of rings6
Maximal number of rings18

Molecular Descriptors

NP-likeness score 1.35
Alogp1.86
Alogp23.45
Apol 84.1277
Bpol 51.3923
EccentricConnectivityIndexDescriptor 978
FmfDescriptor 0.6757
Fsp3 0.7931
FragmentComplexityDescriptor 5392.08
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber3854
Xlogp -0.974
ZagrebIndex 230
TopoPSA 125.82