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

C18H25NaO5S — CID 129009733

IUPACsodium;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
SMILES[2H]c1cc2c(c([2H])c1OS(=O)(=O)O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC([2H])([2H])[C@@H]2O.[H-].[Na+]
InChIInChI=1S/C18H24O5S.Na.H/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;;/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22);;/q;+1;-1/t14-,15-,16+,17+,18+;;/m1../s1/i3D,7D2,10D;;
InChIKeyOVWWFYAVCFRYMP-RRQYNGKMSA-N
MW380.47 g/mol
LogP0.20
Rot. Bonds2

About 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

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 (PubChem CID 129009733) has the molecular formula C18H25NaO5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID129009733
Molecular FormulaC18H25NaO5S
Molecular Weight380.47 g/mol
Exact Mass380.16
IUPAC Namesodium;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
SMILES[2H]c1cc2c(c([2H])c1OS(=O)(=O)O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC([2H])([2H])[C@@H]2O.[H-].[Na+]
InChIInChI=1S/C18H24O5S.Na.H/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;;/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22);;/q;+1;-1/t14-,15-,16+,17+,18+;;/m1../s1/i3D,7D2,10D;;
InChIKeyOVWWFYAVCFRYMP-RRQYNGKMSA-N
XLogP0.20
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(8R,9S,13S,14S)-2,4,16,16-tetradeuterio-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 71311485
[(13R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 53477783
sodium [(8R,9S,13S,14S)-2,4,16,16-tetradeuterio-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] sulfate
CID 71311484
(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
(9S,14S,17S)-3-fluorosulfonyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 130224153
(8R,9S,13S,14R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 162333996
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
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] formate
CID 11197352
(8R,9S,13S,14S,16S,17R)-2,4,16-trideuterio-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 170997458
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-16,16,17-trideuterio-13-methyl-17-sulfooxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
CID 169440009

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1cc2c(c([2H])c1OS(=O)(=O)O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC([2H])([2H])[C@@H]2O.[H-].[Na+].
What is the InChIKey of 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?
The InChIKey is OVWWFYAVCFRYMP-RRQYNGKMSA-N. The full InChI is InChI=1S/C18H24O5S.Na.H/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;;/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22);;/q;+1;-1/t14-,15-,16+,17+,18+;;/m1../s1/i3D,7D2,10D;;.
What are the key properties of 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?
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 has a molecular weight of 380.47 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129009733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).