Q105135645

[object Object]
Name(1r,2r,6s,7r,9r,11r,12s,15r,16s)-15-[(1s)-1-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one
WikidataQ105135645
Mol. formulaC28H38O7
CAS registry number-
Mol. weight486.5982

Representations

Temporary LOTUS idLTS0017682
Name(1r,2r,6s,7r,9r,11r,12s,15r,16s)-15-[(1s)-1-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one
Canonical SMILESCC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@]2(O)CC[C@H]3[C@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@@H]4CC[C@@]32C)C1
2D SMILESCC1=C(C)C(=O)OC(C(C)(O)C2(O)CCC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC32C)C1
IUPAC name(1R,2R,6S,7R,9R,11R,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1-hydroxyethyl]-6,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one
InChIInChI=1S/C28H38O7/c1-14-12-21(34-23(31)15(14)2)26(5,32)27(33)11-9-17-16-13-22-28(35-22)20(30)7-6-19(29)25(28,4)18(16)8-10-24(17,27)3/h6-7,16-18,20-22,30,32-33H,8-13H2,1-5H3/t16-,17+,18-,20+,21-,22-,24+,25+,26+,27-,28-/m1/s1
InChIKeyJVEUOKCSZLCPOI-SJXVKXAUSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=CCC1CC2CCC3C2CCC4C3CC5OC65CC=CCC46

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Solanaceae  Withania  Withania somnifera Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsErgostane steroids

Molecular Properties

Total atom number73
Heavy atom number35
Bond count40
Number of carbons28
Minimal number of rings6
Maximal number of rings18

Molecular Descriptors

NP-likeness score 1.37
Alogp2.45
Alogp25.99
Apol 80.2321
Bpol 47.2899
EccentricConnectivityIndexDescriptor 842
FmfDescriptor 0.7143
Fsp3 0.7857
FragmentComplexityDescriptor 4894.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber3270
Xlogp 1.509
ZagrebIndex 220
TopoPSA 116.59