Q104922502

[object Object]
Name2-{[7-hydroxy-1-(3-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-tetradecahydro-1h-cyclopenta[a]phenanthren-2-yl]oxy}-6-methyloxane-3,4,5-triol
WikidataQ104922502
Mol. formulaC39H66O12
CAS registry number-
Mol. weight726.9356

Representations

Temporary LOTUS idLTS0124391
Name2-{[7-hydroxy-1-(3-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-tetradecahydro-1h-cyclopenta[a]phenanthren-2-yl]oxy}-6-methyloxane-3,4,5-triol
Canonical SMILESCC(C)=CCC(O)C(C)C1C(OC2OC(C)C(O)C(O)C2O)CC2C3CCC4CC(O)CC(OC5OC(C)C(O)C(O)C5O)C4(C)C3CCC21C
2D SMILESCC(C)=CCC(O)C(C)C1C(OC2OC(C)C(O)C(O)C2O)CC2C3CCC4CC(O)CC(OC5OC(C)C(O)C(O)C5O)C4(C)C3CCC21C
IUPAC name2-{[7-hydroxy-1-(3-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy}-6-methyloxane-3,4,5-triol
InChIInChI=1S/C39H66O12/c1-17(2)8-11-26(41)18(3)29-27(50-36-34(46)32(44)30(42)19(4)48-36)16-25-23-10-9-21-14-22(40)15-28(39(21,7)24(23)12-13-38(25,29)6)51-37-35(47)33(45)31(43)20(5)49-37/h8,18-37,40-47H,9-16H2,1-7H3
InChIKeyBAWUURNLFXGLTO-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC2C(C1)CCC3C4CCCC4CCC23

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Hyacinthaceae  Ornithogalum  Ornithogalum thyrsoides Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSteroidsCholestane steroids

Molecular Properties

Total atom number117
Heavy atom number51
Bond count56
Number of carbons39
Minimal number of rings6
Maximal number of rings12

Molecular Descriptors

NP-likeness score 1
Alogp2.09
Alogp24.39
Apol 122.2723
Bpol 79.8157
EccentricConnectivityIndexDescriptor 1531
FmfDescriptor 0.6078
Fsp3 0.9487
FragmentComplexityDescriptor 12334.12
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber9614
Xlogp 4.283
ZagrebIndex 288
TopoPSA 198.76