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

C24H39NaO7S — CID 132939289

IUPACsodium [(4R)-4-[(5S,7R,8R,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate
SMILESC[C@H](CCCOS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@H]3C(C[C@H](O)[C@]12C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O.[Na+]
InChIInChI=1S/C24H40O7S.Na/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26;/h14-15,17-22,26-27H,4-13H2,1-3H3,(H,28,29,30);/q;+1/p-1/t14-,15-,17-,18+,19?,20-,21+,22+,23+,24-;/m1./s1
InChIKeyOYFNOHKLEAJGRM-BZVSETPYSA-M
MW494.63 g/mol
LogP0.05
Rot. Bonds6

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

sodium [(4R)-4-[(5S,7R,8R,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate (PubChem CID 132939289) has the molecular formula C24H39NaO7S and a molecular weight of 494.63 g/mol. Its IUPAC name is sodium [(4R)-4-[(5S,7R,8R,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate.

Molecular Properties

Compound Namesodium [(4R)-4-[(5S,7R,8R,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate
PubChem CID132939289
Molecular FormulaC24H39NaO7S
Molecular Weight494.63 g/mol
Exact Mass494.23
IUPAC Namesodium [(4R)-4-[(5S,7R,8R,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate
SMILESC[C@H](CCCOS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@H]3C(C[C@H](O)[C@]12C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O.[Na+]
InChIInChI=1S/C24H40O7S.Na/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26;/h14-15,17-22,26-27H,4-13H2,1-3H3,(H,28,29,30);/q;+1/p-1/t14-,15-,17-,18+,19?,20-,21+,22+,23+,24-;/m1./s1
InChIKeyOYFNOHKLEAJGRM-BZVSETPYSA-M
XLogP0.05
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

[(4R)-4-[(5S,7R,8R,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate
CID 132939290
(12S)-7,12-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 137325528
(4S)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 71749676
[(4S)-4-[(3R,5R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate
CID 139024162
propan-2-yl (4R)-4-[(7R,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 139424028
sodium [(4R)-4-[(5S,7S,8R,9S,10S,13R,14S,17R)-7-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]pentyl] sulfate
CID 118716221
(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 5284270
4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentane-1-sulfonic acid
CID 75030792
[(4R)-4-[(2Z,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2-benzylidene-7,12-dihydroxy-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate
CID 171121388
[(2R,3R,6R)-3-hydroxy-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate
CID 10459728
(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 24755529
(5R,8R,9S,10S,13R,14S,17R)-7-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70908229

Frequently Asked Questions

What is the IUPAC name of sodium [(4R)-4-[(5S,7R,8R,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate?
The IUPAC name of sodium [(4R)-4-[(5S,7R,8R,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate (CID 132939289) is sodium [(4R)-4-[(5S,7R,8R,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate.
What is the SMILES notation for sodium [(4R)-4-[(5S,7R,8R,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate?
The canonical SMILES for sodium [(4R)-4-[(5S,7R,8R,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate is C[C@H](CCCOS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@H]3C(C[C@H](O)[C@]12C)[C@@]1(C)CCC(=O)C[C@@H]1C[C@H]3O.[Na+].
What is the InChIKey of sodium [(4R)-4-[(5S,7R,8R,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate?
The InChIKey is OYFNOHKLEAJGRM-BZVSETPYSA-M. The full InChI is InChI=1S/C24H40O7S.Na/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26;/h14-15,17-22,26-27H,4-13H2,1-3H3,(H,28,29,30);/q;+1/p-1/t14-,15-,17-,18+,19?,20-,21+,22+,23+,24-;/m1./s1.
What are the key properties of sodium [(4R)-4-[(5S,7R,8R,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate?
sodium [(4R)-4-[(5S,7R,8R,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate has a molecular weight of 494.63 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(4R)-4-[(5S,7R,8R,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate is sourced from PubChem (CID 132939289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).