methyl 3,4,5-trihydroxy-6-[2-(3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]oxane-2-carboxylate

C28H42O10 — CID 4644589

IUPACmethyl 3,4,5-trihydroxy-6-[2-(3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]oxane-2-carboxylate
SMILESCOC(=O)C1OC(OCC(=O)C2CCC3C4CCC5CC(O)CCC5(C)C4C(=O)CC23C)C(O)C(O)C1O
InChIInChI=1S/C28H42O10/c1-27-9-8-14(29)10-13(27)4-5-15-16-6-7-17(28(16,2)11-18(30)20(15)27)19(31)12-37-26-23(34)21(32)22(33)24(38-26)25(35)36-3/h13-17,20-24,26,29,32-34H,4-12H2,1-3H3
InChIKeyBRDFLMMJQYHJSV-UHFFFAOYSA-N
MW538.63 g/mol
LogP0.75
Rot. Bonds5

About methyl 3,4,5-trihydroxy-6-[2-(3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]oxane-2-carboxylate

methyl 3,4,5-trihydroxy-6-[2-(3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]oxane-2-carboxylate (PubChem CID 4644589) has the molecular formula C28H42O10 and a molecular weight of 538.63 g/mol. Its IUPAC name is methyl 3,4,5-trihydroxy-6-[2-(3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-trihydroxy-6-[2-(3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]oxane-2-carboxylate
PubChem CID4644589
Molecular FormulaC28H42O10
Molecular Weight538.63 g/mol
Exact Mass538.28
IUPAC Namemethyl 3,4,5-trihydroxy-6-[2-(3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]oxane-2-carboxylate
SMILESCOC(=O)C1OC(OCC(=O)C2CCC3C4CCC5CC(O)CCC5(C)C4C(=O)CC23C)C(O)C(O)C1O
InChIInChI=1S/C28H42O10/c1-27-9-8-14(29)10-13(27)4-5-15-16-6-7-17(28(16,2)11-18(30)20(15)27)19(31)12-37-26-23(34)21(32)22(33)24(38-26)25(35)36-3/h13-17,20-24,26,29,32-34H,4-12H2,1-3H3
InChIKeyBRDFLMMJQYHJSV-UHFFFAOYSA-N
XLogP0.75
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl 3,4,5-trihydroxy-6-[2-(3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]oxane-2-carboxylate with MolForge

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

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Related Compounds

methyl (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate
CID 125030111
methyl (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(3R,5R,8R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate
CID 125030762
methyl (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(3R,5R,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate
CID 125030763
methyl (3S,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 86733144
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid
CID 70355349
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid
CID 70355713
[2-[(3R,5S,8S,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124514936
3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 11272
(3R,8S,10S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;methane
CID 142329984
(3S,10S,13S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 176996177
acetyloxymethyl (3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 86733135
4-acetyl-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexane-1,5-dione
CID 86734285

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-trihydroxy-6-[2-(3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]oxane-2-carboxylate?
The IUPAC name of methyl 3,4,5-trihydroxy-6-[2-(3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]oxane-2-carboxylate (CID 4644589) is methyl 3,4,5-trihydroxy-6-[2-(3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl 3,4,5-trihydroxy-6-[2-(3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]oxane-2-carboxylate?
The canonical SMILES for methyl 3,4,5-trihydroxy-6-[2-(3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]oxane-2-carboxylate is COC(=O)C1OC(OCC(=O)C2CCC3C4CCC5CC(O)CCC5(C)C4C(=O)CC23C)C(O)C(O)C1O.
What is the InChIKey of methyl 3,4,5-trihydroxy-6-[2-(3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]oxane-2-carboxylate?
The InChIKey is BRDFLMMJQYHJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O10/c1-27-9-8-14(29)10-13(27)4-5-15-16-6-7-17(28(16,2)11-18(30)20(15)27)19(31)12-37-26-23(34)21(32)22(33)24(38-26)25(35)36-3/h13-17,20-24,26,29,32-34H,4-12H2,1-3H3.
What are the key properties of methyl 3,4,5-trihydroxy-6-[2-(3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]oxane-2-carboxylate?
methyl 3,4,5-trihydroxy-6-[2-(3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]oxane-2-carboxylate has a molecular weight of 538.63 g/mol, XLogP of 0.75, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-trihydroxy-6-[2-(3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]oxane-2-carboxylate is sourced from PubChem (CID 4644589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).