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

C19H31NaO5S — CID 172990085

IUPACsodium [(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
SMILES[2H]C1([2H])C[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1([2H])O.[Na+]
InChIInChI=1S/C19H32O5S.Na/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;/h12-17,20H,3-11H2,1-2H3,(H,21,22,23);/q;+1/p-1/t12-,13+,14-,15-,16-,17-,18-,19-;/m0./s1/i6D2,17D;
InChIKeyIWHMKWVWNFATPY-HDBYPBSKSA-M
MW397.53 g/mol
LogP0.24
Rot. Bonds2

About 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

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 (PubChem CID 172990085) has the molecular formula C19H31NaO5S and a molecular weight of 397.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium [(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
PubChem CID172990085
Molecular FormulaC19H31NaO5S
Molecular Weight397.53 g/mol
Exact Mass397.20
IUPAC Namesodium [(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
SMILES[2H]C1([2H])C[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1([2H])O.[Na+]
InChIInChI=1S/C19H32O5S.Na/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;/h12-17,20H,3-11H2,1-2H3,(H,21,22,23);/q;+1/p-1/t12-,13+,14-,15-,16-,17-,18-,19-;/m0./s1/i6D2,17D;
InChIKeyIWHMKWVWNFATPY-HDBYPBSKSA-M
XLogP0.24
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(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
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
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
[(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,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 118437353
[(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
[(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
bis[(2R,4aS,4bS,6aS,10bS,12aR)-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-yl] sulfate
CID 130339110
bis[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-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
CID 130339076
[(5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 90852707
[(3S,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] hydrogen sulfate;[(3R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 118438059

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C1([2H])C[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1([2H])O.[Na+].
What is the InChIKey of 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?
The InChIKey is IWHMKWVWNFATPY-HDBYPBSKSA-M. The full InChI is InChI=1S/C19H32O5S.Na/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;/h12-17,20H,3-11H2,1-2H3,(H,21,22,23);/q;+1/p-1/t12-,13+,14-,15-,16-,17-,18-,19-;/m0./s1/i6D2,17D;.
What are the key properties of 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?
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 has a molecular weight of 397.53 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172990085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).