sodium [(9S,13S,14S,17S)-2,4,16,16-tetradeuterio-17-hydroxy-13-methyl-9,11,12,14,15,17-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate

C18H21NaO5S — CID 118856073

IUPACsodium [(9S,13S,14S,17S)-2,4,16,16-tetradeuterio-17-hydroxy-13-methyl-9,11,12,14,15,17-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate
SMILES[2H]c1cc2c(c([2H])c1OS(=O)(=O)[O-])CC=C1[C@@H]2CC[C@@]2(C)[C@H]1CC([2H])([2H])[C@@H]2O.[Na+]
InChIInChI=1S/C18H22O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3-5,10,14,16-17,19H,2,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,16+,17+,18+;/m1./s1/i3D,7D2,10D;
InChIKeyCZFNZYFVJFYZML-NRRXTGDUSA-M
MW376.44 g/mol
LogP-0.33
Rot. Bonds2

About sodium [(9S,13S,14S,17S)-2,4,16,16-tetradeuterio-17-hydroxy-13-methyl-9,11,12,14,15,17-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate

sodium [(9S,13S,14S,17S)-2,4,16,16-tetradeuterio-17-hydroxy-13-methyl-9,11,12,14,15,17-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate (PubChem CID 118856073) has the molecular formula C18H21NaO5S and a molecular weight of 376.44 g/mol. Its IUPAC name is sodium [(9S,13S,14S,17S)-2,4,16,16-tetradeuterio-17-hydroxy-13-methyl-9,11,12,14,15,17-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate.

Molecular Properties

Compound Namesodium [(9S,13S,14S,17S)-2,4,16,16-tetradeuterio-17-hydroxy-13-methyl-9,11,12,14,15,17-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate
PubChem CID118856073
Molecular FormulaC18H21NaO5S
Molecular Weight376.44 g/mol
Exact Mass376.13
IUPAC Namesodium [(9S,13S,14S,17S)-2,4,16,16-tetradeuterio-17-hydroxy-13-methyl-9,11,12,14,15,17-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate
SMILES[2H]c1cc2c(c([2H])c1OS(=O)(=O)[O-])CC=C1[C@@H]2CC[C@@]2(C)[C@H]1CC([2H])([2H])[C@@H]2O.[Na+]
InChIInChI=1S/C18H22O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3-5,10,14,16-17,19H,2,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,16+,17+,18+;/m1./s1/i3D,7D2,10D;
InChIKeyCZFNZYFVJFYZML-NRRXTGDUSA-M
XLogP-0.33
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium [(9S,13S,14S,17S)-2,4,16,16-tetradeuterio-17-hydroxy-13-methyl-9,11,12,14,15,17-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate with MolForge

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Related Compounds

(9S,13S,14S,17R)-3-methoxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 22789968
sodium;hydride;[(8R,9S,13S,14S,17S)-2,4,16,16-tetradeuterio-17-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 129009733
sodium (17R)-13-methyl-3-oxidoperoxysulfanyloxy-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 59776780
(9S,13S,14S,16R,17R)-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 11346702
13-methyl-17-pent-1-en-2-yl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol
CID 18459206
(9'S,13'S,14'S)-3'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]
CID 59913824
(9S,13R,14R)-13-methyl-6,9,11,12,14,15-hexahydrocyclopenta[a]phenanthrene
CID 173286504
(9S,14S,17S)-3-fluorosulfonyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 130224153
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R,17R)-2,4,17-trideuterio-17-hydroxy-13-methyl-3-sulfooxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]oxane-2-carboxylic acid
CID 91971868
(13S,17Z)-17-ethylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 59958329
(9S,13S,14S)-17-ethylidene-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 54336672
lithium (2,2-dimethyl-3H-1-benzofuran-6-yl) sulfate
CID 156503969

Frequently Asked Questions

What is the IUPAC name of sodium [(9S,13S,14S,17S)-2,4,16,16-tetradeuterio-17-hydroxy-13-methyl-9,11,12,14,15,17-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate?
The IUPAC name of sodium [(9S,13S,14S,17S)-2,4,16,16-tetradeuterio-17-hydroxy-13-methyl-9,11,12,14,15,17-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate (CID 118856073) is sodium [(9S,13S,14S,17S)-2,4,16,16-tetradeuterio-17-hydroxy-13-methyl-9,11,12,14,15,17-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate.
What is the SMILES notation for sodium [(9S,13S,14S,17S)-2,4,16,16-tetradeuterio-17-hydroxy-13-methyl-9,11,12,14,15,17-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate?
The canonical SMILES for sodium [(9S,13S,14S,17S)-2,4,16,16-tetradeuterio-17-hydroxy-13-methyl-9,11,12,14,15,17-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate is [2H]c1cc2c(c([2H])c1OS(=O)(=O)[O-])CC=C1[C@@H]2CC[C@@]2(C)[C@H]1CC([2H])([2H])[C@@H]2O.[Na+].
What is the InChIKey of sodium [(9S,13S,14S,17S)-2,4,16,16-tetradeuterio-17-hydroxy-13-methyl-9,11,12,14,15,17-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate?
The InChIKey is CZFNZYFVJFYZML-NRRXTGDUSA-M. The full InChI is InChI=1S/C18H22O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3-5,10,14,16-17,19H,2,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,16+,17+,18+;/m1./s1/i3D,7D2,10D;.
What are the key properties of sodium [(9S,13S,14S,17S)-2,4,16,16-tetradeuterio-17-hydroxy-13-methyl-9,11,12,14,15,17-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate?
sodium [(9S,13S,14S,17S)-2,4,16,16-tetradeuterio-17-hydroxy-13-methyl-9,11,12,14,15,17-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate has a molecular weight of 376.44 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(9S,13S,14S,17S)-2,4,16,16-tetradeuterio-17-hydroxy-13-methyl-9,11,12,14,15,17-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate is sourced from PubChem (CID 118856073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).