sodium 3,4,5-trihydroxy-6-[2-hydroxy-1-[(10S,13S,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]ethoxy]oxane-2-carboxylate

C27H43NaO9 — CID 59964304

IUPACsodium 3,4,5-trihydroxy-6-[2-hydroxy-1-[(10S,13S,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]ethoxy]oxane-2-carboxylate
SMILESC[C@]12CCC(O)CC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(CO)OC1OC(C(=O)[O-])C(O)C(O)C1O.[Na+]
InChIInChI=1S/C27H44O9.Na/c1-26-9-7-14(29)11-13(26)3-4-15-16-5-6-18(27(16,2)10-8-17(15)26)19(12-28)35-25-22(32)20(30)21(31)23(36-25)24(33)34;/h13-23,25,28-32H,3-12H2,1-2H3,(H,33,34);/q;+1/p-1/t13?,14?,15?,16?,17?,18-,19?,20?,21?,22?,23?,25?,26+,27+;/m1./s1
InChIKeyXYWQVFOFNHGYPQ-DODRUTCWSA-M
MW534.62 g/mol
LogP-3.05
Rot. Bonds5

About sodium 3,4,5-trihydroxy-6-[2-hydroxy-1-[(10S,13S,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]ethoxy]oxane-2-carboxylate

sodium 3,4,5-trihydroxy-6-[2-hydroxy-1-[(10S,13S,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]ethoxy]oxane-2-carboxylate (PubChem CID 59964304) has the molecular formula C27H43NaO9 and a molecular weight of 534.62 g/mol. Its IUPAC name is sodium 3,4,5-trihydroxy-6-[2-hydroxy-1-[(10S,13S,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]ethoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namesodium 3,4,5-trihydroxy-6-[2-hydroxy-1-[(10S,13S,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]ethoxy]oxane-2-carboxylate
PubChem CID59964304
Molecular FormulaC27H43NaO9
Molecular Weight534.62 g/mol
Exact Mass534.28
IUPAC Namesodium 3,4,5-trihydroxy-6-[2-hydroxy-1-[(10S,13S,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]ethoxy]oxane-2-carboxylate
SMILESC[C@]12CCC(O)CC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(CO)OC1OC(C(=O)[O-])C(O)C(O)C1O.[Na+]
InChIInChI=1S/C27H44O9.Na/c1-26-9-7-14(29)11-13(26)3-4-15-16-5-6-18(27(16,2)10-8-17(15)26)19(12-28)35-25-22(32)20(30)21(31)23(36-25)24(33)34;/h13-23,25,28-32H,3-12H2,1-2H3,(H,33,34);/q;+1/p-1/t13?,14?,15?,16?,17?,18-,19?,20?,21?,22?,23?,25?,26+,27+;/m1./s1
InChIKeyXYWQVFOFNHGYPQ-DODRUTCWSA-M
XLogP-3.05
TPSA159.74 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 5-3.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze sodium 3,4,5-trihydroxy-6-[2-hydroxy-1-[(10S,13S,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]ethoxy]oxane-2-carboxylate with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S)-2-hydroxy-1-[(3S,5S,10S,13S,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]ethoxy]oxane-2-carboxylic acid
CID 70186818
(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
(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,6R)-3,4,5-trihydroxy-6-[[(3S,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]oxy]oxane-2-carboxylic acid
CID 170919898
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
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,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]pentanoate
CID 20849034
(3R,5S,8R,9S,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 11907833
methyl (2R)-2-[(3S,5S,8S,9R,10S,13R,14R,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]propanoate
CID 125031623
[(1R)-1-[(3S,5S,8S,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]ethyl] acetate
CID 125030501
methyl 2-(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)propanoate
CID 3401652
(3R)-3-[(3R)-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]butanoic acid
CID 145177554

Frequently Asked Questions

What is the IUPAC name of sodium 3,4,5-trihydroxy-6-[2-hydroxy-1-[(10S,13S,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]ethoxy]oxane-2-carboxylate?
The IUPAC name of sodium 3,4,5-trihydroxy-6-[2-hydroxy-1-[(10S,13S,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]ethoxy]oxane-2-carboxylate (CID 59964304) is sodium 3,4,5-trihydroxy-6-[2-hydroxy-1-[(10S,13S,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]ethoxy]oxane-2-carboxylate.
What is the SMILES notation for sodium 3,4,5-trihydroxy-6-[2-hydroxy-1-[(10S,13S,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]ethoxy]oxane-2-carboxylate?
The canonical SMILES for sodium 3,4,5-trihydroxy-6-[2-hydroxy-1-[(10S,13S,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]ethoxy]oxane-2-carboxylate is C[C@]12CCC(O)CC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(CO)OC1OC(C(=O)[O-])C(O)C(O)C1O.[Na+].
What is the InChIKey of sodium 3,4,5-trihydroxy-6-[2-hydroxy-1-[(10S,13S,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]ethoxy]oxane-2-carboxylate?
The InChIKey is XYWQVFOFNHGYPQ-DODRUTCWSA-M. The full InChI is InChI=1S/C27H44O9.Na/c1-26-9-7-14(29)11-13(26)3-4-15-16-5-6-18(27(16,2)10-8-17(15)26)19(12-28)35-25-22(32)20(30)21(31)23(36-25)24(33)34;/h13-23,25,28-32H,3-12H2,1-2H3,(H,33,34);/q;+1/p-1/t13?,14?,15?,16?,17?,18-,19?,20?,21?,22?,23?,25?,26+,27+;/m1./s1.
What are the key properties of sodium 3,4,5-trihydroxy-6-[2-hydroxy-1-[(10S,13S,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]ethoxy]oxane-2-carboxylate?
sodium 3,4,5-trihydroxy-6-[2-hydroxy-1-[(10S,13S,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]ethoxy]oxane-2-carboxylate has a molecular weight of 534.62 g/mol, XLogP of -3.05, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,4,5-trihydroxy-6-[2-hydroxy-1-[(10S,13S,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]ethoxy]oxane-2-carboxylate is sourced from PubChem (CID 59964304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).