sodium [(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate

C21H33NaO7S — CID 45258541

IUPACsodium [(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate
SMILESC[C@]12CC[C@@H](OS(=O)(=O)[O-])C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO.[Na+]
InChIInChI=1S/C21H34O7S.Na/c1-19-8-5-14(28-29(25,26)27)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,24)18(23)12-22;/h13-17,22,24H,3-12H2,1-2H3,(H,25,26,27);/q;+1/p-1/t13-,14-,15-,16+,17+,19+,20+,21+;/m1./s1
InChIKeyMCLISZBFEYLDCH-SKCFMAFTSA-M
MW452.55 g/mol
LogP-0.83
Rot. Bonds4

About sodium [(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate

sodium [(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate (PubChem CID 45258541) has the molecular formula C21H33NaO7S and a molecular weight of 452.55 g/mol. Its IUPAC name is sodium [(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate.

Molecular Properties

Compound Namesodium [(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate
PubChem CID45258541
Molecular FormulaC21H33NaO7S
Molecular Weight452.55 g/mol
Exact Mass452.18
IUPAC Namesodium [(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate
SMILESC[C@]12CC[C@@H](OS(=O)(=O)[O-])C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO.[Na+]
InChIInChI=1S/C21H34O7S.Na/c1-19-8-5-14(28-29(25,26)27)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,24)18(23)12-22;/h13-17,22,24H,3-12H2,1-2H3,(H,25,26,27);/q;+1/p-1/t13-,14-,15-,16+,17+,19+,20+,21+;/m1./s1
InChIKeyMCLISZBFEYLDCH-SKCFMAFTSA-M
XLogP-0.83
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze sodium [(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate with MolForge

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Related Compounds

disodium;[(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-sulfonatooxyacetyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate
CID 45258659
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3R,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
CID 102168899
sodium [(3R,5S,8R,9S,10S,13S,14S,17S)-16,16,17-trideuterio-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 172990085
(5R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54439846
[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] sulfate;pyridin-1-ium
CID 140884362
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate
CID 21123756
[(3R,5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate;pyridin-1-ium
CID 131698873
[(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[(1S)-1-sulfooxyethyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 10253644
[(3S,5S,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate;triethylazanium
CID 171382625
disodium;[(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-1-sulfonatooxyheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 44566769
[(8R,9R,10S,13S,14S)-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 70624858
1-[(3R,5R,8R,9S,10S,13R,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 124897470

Frequently Asked Questions

What is the IUPAC name of sodium [(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate?
The IUPAC name of sodium [(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate (CID 45258541) is sodium [(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate.
What is the SMILES notation for sodium [(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate?
The canonical SMILES for sodium [(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate is C[C@]12CC[C@@H](OS(=O)(=O)[O-])C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO.[Na+].
What is the InChIKey of sodium [(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate?
The InChIKey is MCLISZBFEYLDCH-SKCFMAFTSA-M. The full InChI is InChI=1S/C21H34O7S.Na/c1-19-8-5-14(28-29(25,26)27)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,24)18(23)12-22;/h13-17,22,24H,3-12H2,1-2H3,(H,25,26,27);/q;+1/p-1/t13-,14-,15-,16+,17+,19+,20+,21+;/m1./s1.
What are the key properties of sodium [(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate?
sodium [(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate has a molecular weight of 452.55 g/mol, XLogP of -0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate is sourced from PubChem (CID 45258541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).