(2R,3R,4S,5S,6R)-2-[[(2S,5S,7S,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadeca-1(17),11-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C35H60O6 — CID 162925621

IUPAC(2R,3R,4S,5S,6R)-2-[[(2S,5S,7S,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadeca-1(17),11-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC[C@H](CC[C@@H](C)[C@H]1C/C=C/[C@@H]2CC[C@H]3C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]3(C)C2=CC[C@@H]1C)C(C)C
InChIInChI=1S/C35H60O6/c1-7-24(21(2)3)13-11-22(4)28-10-8-9-25-14-15-26-19-27(17-18-35(26,6)29(25)16-12-23(28)5)40-34-33(39)32(38)31(37)30(20-36)41-34/h8-9,16,21-28,30-34,36-39H,7,10-15,17-20H2,1-6H3/b9-8+,29-16?/t22-,23+,24-,25-,26+,27+,28-,30-,31-,32+,33-,34-,35+/m1/s1
InChIKeyUXYOSTCCNCPSRB-VFKOBABESA-N
MW576.86 g/mol
LogP6.02
Rot. Bonds9

About (2R,3R,4S,5S,6R)-2-[[(2S,5S,7S,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadeca-1(17),11-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(2S,5S,7S,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadeca-1(17),11-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162925621) has the molecular formula C35H60O6 and a molecular weight of 576.86 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(2S,5S,7S,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadeca-1(17),11-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[[(2S,5S,7S,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadeca-1(17),11-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162925621
Molecular FormulaC35H60O6
Molecular Weight576.86 g/mol
Exact Mass576.44
IUPAC Name(2R,3R,4S,5S,6R)-2-[[(2S,5S,7S,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadeca-1(17),11-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC[C@H](CC[C@@H](C)[C@H]1C/C=C/[C@@H]2CC[C@H]3C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]3(C)C2=CC[C@@H]1C)C(C)C
InChIInChI=1S/C35H60O6/c1-7-24(21(2)3)13-11-22(4)28-10-8-9-25-14-15-26-19-27(17-18-35(26,6)29(25)16-12-23(28)5)40-34-33(39)32(38)31(37)30(20-36)41-34/h8-9,16,21-28,30-34,36-39H,7,10-15,17-20H2,1-6H3/b9-8+,29-16?/t22-,23+,24-,25-,26+,27+,28-,30-,31-,32+,33-,34-,35+/m1/s1
InChIKeyUXYOSTCCNCPSRB-VFKOBABESA-N
XLogP6.02
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.86
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5S,6R)-2-[[(2S,5S,7S,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadeca-1(17),11-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S,5S,6R)-2-[[(1E,2S,5S,7R,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadeca-1(17),11-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163184359
(2R,3R,4S,5S,6R)-2-[[(3R,8S,9S,10R,12R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,12-dimethyl-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162982848
(2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3035540
(2R,3R,4S,5S,6S)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 129354319
(2R,3S,4R,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163042761
(2S,3R,4S,5S,6R)-2-[[(3S,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124761739
(2R,3R,4S,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102067765
(2R,3R,4S,5S,6R)-2-[[(2S,4aR,4bS,6aR,8S,10aS,10bS)-8-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163017695
(2S,3S,4R,5S,6S)-2-[[(1S,3R,8R,9R,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163080238
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14R,17R)-17-[(2S,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163028555
(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 101427726
(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(2-hydroxyethyl)oxane-3,4,5-triol
CID 146383485

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2S,5S,7S,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadeca-1(17),11-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2S,5S,7S,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadeca-1(17),11-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162925621) is (2R,3R,4S,5S,6R)-2-[[(2S,5S,7S,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadeca-1(17),11-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(2S,5S,7S,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadeca-1(17),11-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(2S,5S,7S,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadeca-1(17),11-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC[C@H](CC[C@@H](C)[C@H]1C/C=C/[C@@H]2CC[C@H]3C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]3(C)C2=CC[C@@H]1C)C(C)C.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(2S,5S,7S,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadeca-1(17),11-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UXYOSTCCNCPSRB-VFKOBABESA-N. The full InChI is InChI=1S/C35H60O6/c1-7-24(21(2)3)13-11-22(4)28-10-8-9-25-14-15-26-19-27(17-18-35(26,6)29(25)16-12-23(28)5)40-34-33(39)32(38)31(37)30(20-36)41-34/h8-9,16,21-28,30-34,36-39H,7,10-15,17-20H2,1-6H3/b9-8+,29-16?/t22-,23+,24-,25-,26+,27+,28-,30-,31-,32+,33-,34-,35+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[[(2S,5S,7S,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadeca-1(17),11-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[[(2S,5S,7S,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadeca-1(17),11-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 576.86 g/mol, XLogP of 6.02, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[[(2S,5S,7S,10S,11E,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyl-5-tricyclo[8.7.0.02,7]heptadeca-1(17),11-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162925621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).