Q105279793

[object Object]
Name6-[1-(5,9-dihydroxy-10,14-dimethyl-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadecan-15-yl)ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one
WikidataQ105279793
Mol. formulaC40H62O17
CAS registry number-
Mol. weight814.9116

Representations

Temporary LOTUS idLTS0238952
Name6-[1-(5,9-dihydroxy-10,14-dimethyl-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadecan-15-yl)ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one
Canonical SMILESCC1=C(CO)C(=O)OC(C(C)C2CCC3C4C5OC5C5(O)CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC23C)C1
2D SMILESCC1=C(CO)C(=O)OC(C(C)C2CCC3C4C5OC5C5(O)CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC23C)C1
IUPAC name6-[1-(5,9-dihydroxy-10,14-dimethyl-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-oxapentacyclo[9.7.0.0²,⁴.0⁵,¹⁰.0¹⁴,¹⁸]octadecan-15-yl)ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one
InChIInChI=1S/C40H62O17/c1-15-9-22(54-35(50)18(15)12-41)16(2)19-5-6-20-26-21(7-8-38(19,20)3)39(4)25(43)10-17(11-40(39,51)34-33(26)57-34)53-37-32(49)30(47)28(45)24(56-37)14-52-36-31(48)29(46)27(44)23(13-42)55-36/h16-17,19-34,36-37,41-49,51H,5-14H2,1-4H3
InChIKeyUVFCEKPEVQCPCQ-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=CCC1CC2CCC3C2CCC4C5CCCCC5C6OC6C34

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 number119
Heavy atom number57
Bond count64
Number of carbons40
Minimal number of rings8
Maximal number of rings20

Molecular Descriptors

NP-likeness score 1.17
Alogp-1.73
Alogp23.01
Apol 125.3752
Bpol 80.2328
EccentricConnectivityIndexDescriptor 2446
FmfDescriptor 0.7018
Fsp3 0.925
FragmentComplexityDescriptor 12684.17
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber14947
Xlogp 0.556
ZagrebIndex 334
TopoPSA 278.05