2-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4a,7-dimethyl-7-(1,2,9-trihydroxy-4,8-dimethylnonan-3-yl)-2,3,4,4b,5,6,8,9,10,10a-decahydro-1H-phenanthrene-8a,9,10-triol

C33H60O11 — CID 163108317

IUPAC2-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4a,7-dimethyl-7-(1,2,9-trihydroxy-4,8-dimethylnonan-3-yl)-2,3,4,4b,5,6,8,9,10,10a-decahydro-1H-phenanthrene-8a,9,10-triol
SMILESCOC1C(OC2CCC3(C)C(C2)C(O)C(O)C2(O)CC(C)(C(C(C)CCCC(C)CO)C(O)CO)CCC32)OCC(O)C1O
InChIInChI=1S/C33H60O11/c1-18(14-34)7-6-8-19(2)25(22(36)15-35)31(3)11-10-24-32(4)12-9-20(13-21(32)26(38)29(40)33(24,41)17-31)44-30-28(42-5)27(39)23(37)16-43-30/h18-30,34-41H,6-17H2,1-5H3
InChIKeyDOPKUHGHEPTQGX-UHFFFAOYSA-N
MW632.83 g/mol
LogP0.95
Rot. Bonds12

About 2-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4a,7-dimethyl-7-(1,2,9-trihydroxy-4,8-dimethylnonan-3-yl)-2,3,4,4b,5,6,8,9,10,10a-decahydro-1H-phenanthrene-8a,9,10-triol

2-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4a,7-dimethyl-7-(1,2,9-trihydroxy-4,8-dimethylnonan-3-yl)-2,3,4,4b,5,6,8,9,10,10a-decahydro-1H-phenanthrene-8a,9,10-triol (PubChem CID 163108317) has the molecular formula C33H60O11 and a molecular weight of 632.83 g/mol. Its IUPAC name is 2-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4a,7-dimethyl-7-(1,2,9-trihydroxy-4,8-dimethylnonan-3-yl)-2,3,4,4b,5,6,8,9,10,10a-decahydro-1H-phenanthrene-8a,9,10-triol.

Molecular Properties

Compound Name2-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4a,7-dimethyl-7-(1,2,9-trihydroxy-4,8-dimethylnonan-3-yl)-2,3,4,4b,5,6,8,9,10,10a-decahydro-1H-phenanthrene-8a,9,10-triol
PubChem CID163108317
Molecular FormulaC33H60O11
Molecular Weight632.83 g/mol
Exact Mass632.41
IUPAC Name2-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4a,7-dimethyl-7-(1,2,9-trihydroxy-4,8-dimethylnonan-3-yl)-2,3,4,4b,5,6,8,9,10,10a-decahydro-1H-phenanthrene-8a,9,10-triol
SMILESCOC1C(OC2CCC3(C)C(C2)C(O)C(O)C2(O)CC(C)(C(C(C)CCCC(C)CO)C(O)CO)CCC32)OCC(O)C1O
InChIInChI=1S/C33H60O11/c1-18(14-34)7-6-8-19(2)25(22(36)15-35)31(3)11-10-24-32(4)12-9-20(13-21(32)26(38)29(40)33(24,41)17-31)44-30-28(42-5)27(39)23(37)16-43-30/h18-30,34-41H,6-17H2,1-5H3
InChIKeyDOPKUHGHEPTQGX-UHFFFAOYSA-N
XLogP0.95
TPSA189.53 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.83
LogP ≤ 50.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4a,7-dimethyl-7-(1,2,9-trihydroxy-4,8-dimethylnonan-3-yl)-2,3,4,4b,5,6,8,9,10,10a-decahydro-1H-phenanthrene-8a,9,10-triol with MolForge

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Related Compounds

(8S,9R,10S,13R,14S,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,7,8,15,16-pentol
CID 102156079
(3S,5S,6R,8S,9R,10S,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
CID 162948418
(3S,6S,8S,10S,13R,15R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
CID 23426630
(3S,6R,8S,10S,13R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5S)-5-[[(2R,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
CID 42617512
(3S,5S,6S,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-[(2R,3R,4S,5S)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
CID 15226013
[(3S,6R,8S,10S,13R,15R,16R,17R)-6,8,16-trihydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-17-[(E,2R,5R)-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate
CID 163130572
17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
CID 73128566
(2S,3R,4S,5R)-2-[[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
CID 162898732
(3S,5S,6S,8S,9S,10S,13R,14S,15S,16R,17R)-17-[(E,2R,5R,6S)-5,6-dimethyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
CID 162861261
(3S,4R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol
CID 25232748
[(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,16R,17R)-6,7,8,15,16-pentahydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 175647484
(3S,5S,6R,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol
CID 10552244

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4a,7-dimethyl-7-(1,2,9-trihydroxy-4,8-dimethylnonan-3-yl)-2,3,4,4b,5,6,8,9,10,10a-decahydro-1H-phenanthrene-8a,9,10-triol?
The IUPAC name of 2-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4a,7-dimethyl-7-(1,2,9-trihydroxy-4,8-dimethylnonan-3-yl)-2,3,4,4b,5,6,8,9,10,10a-decahydro-1H-phenanthrene-8a,9,10-triol (CID 163108317) is 2-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4a,7-dimethyl-7-(1,2,9-trihydroxy-4,8-dimethylnonan-3-yl)-2,3,4,4b,5,6,8,9,10,10a-decahydro-1H-phenanthrene-8a,9,10-triol.
What is the SMILES notation for 2-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4a,7-dimethyl-7-(1,2,9-trihydroxy-4,8-dimethylnonan-3-yl)-2,3,4,4b,5,6,8,9,10,10a-decahydro-1H-phenanthrene-8a,9,10-triol?
The canonical SMILES for 2-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4a,7-dimethyl-7-(1,2,9-trihydroxy-4,8-dimethylnonan-3-yl)-2,3,4,4b,5,6,8,9,10,10a-decahydro-1H-phenanthrene-8a,9,10-triol is COC1C(OC2CCC3(C)C(C2)C(O)C(O)C2(O)CC(C)(C(C(C)CCCC(C)CO)C(O)CO)CCC32)OCC(O)C1O.
What is the InChIKey of 2-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4a,7-dimethyl-7-(1,2,9-trihydroxy-4,8-dimethylnonan-3-yl)-2,3,4,4b,5,6,8,9,10,10a-decahydro-1H-phenanthrene-8a,9,10-triol?
The InChIKey is DOPKUHGHEPTQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60O11/c1-18(14-34)7-6-8-19(2)25(22(36)15-35)31(3)11-10-24-32(4)12-9-20(13-21(32)26(38)29(40)33(24,41)17-31)44-30-28(42-5)27(39)23(37)16-43-30/h18-30,34-41H,6-17H2,1-5H3.
What are the key properties of 2-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4a,7-dimethyl-7-(1,2,9-trihydroxy-4,8-dimethylnonan-3-yl)-2,3,4,4b,5,6,8,9,10,10a-decahydro-1H-phenanthrene-8a,9,10-triol?
2-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4a,7-dimethyl-7-(1,2,9-trihydroxy-4,8-dimethylnonan-3-yl)-2,3,4,4b,5,6,8,9,10,10a-decahydro-1H-phenanthrene-8a,9,10-triol has a molecular weight of 632.83 g/mol, XLogP of 0.95, 12 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4a,7-dimethyl-7-(1,2,9-trihydroxy-4,8-dimethylnonan-3-yl)-2,3,4,4b,5,6,8,9,10,10a-decahydro-1H-phenanthrene-8a,9,10-triol is sourced from PubChem (CID 163108317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).