disodium;(13S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol;sulfate

C18H30Na2O6S — CID 69021763

IUPACdisodium;(13S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol;sulfate
SMILESC[C@@]12CCCC1C1CCC3CC(O)(O)CCC3C1CC2.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C18H30O2.2Na.H2O4S/c1-17-8-2-3-16(17)15-5-4-12-11-18(19,20)10-7-13(12)14(15)6-9-17;;;1-5(2,3)4/h12-16,19-20H,2-11H2,1H3;;;(H2,1,2,3,4)/q;2*+1;/p-2/t12?,13?,14?,15?,16?,17-;;;/m0.../s1
InChIKeyRNENWEYADHPPLP-JVZRVCTMSA-L
MW420.48 g/mol
LogP-3.62
Rot. Bonds

About disodium;(13S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol;sulfate

disodium;(13S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol;sulfate (PubChem CID 69021763) has the molecular formula C18H30Na2O6S and a molecular weight of 420.48 g/mol. Its IUPAC name is disodium;(13S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol;sulfate.

Molecular Properties

Compound Namedisodium;(13S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol;sulfate
PubChem CID69021763
Molecular FormulaC18H30Na2O6S
Molecular Weight420.48 g/mol
Exact Mass420.16
IUPAC Namedisodium;(13S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol;sulfate
SMILESC[C@@]12CCCC1C1CCC3CC(O)(O)CCC3C1CC2.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C18H30O2.2Na.H2O4S/c1-17-8-2-3-16(17)15-5-4-12-11-18(19,20)10-7-13(12)14(15)6-9-17;;;1-5(2,3)4/h12-16,19-20H,2-11H2,1H3;;;(H2,1,2,3,4)/q;2*+1;/p-2/t12?,13?,14?,15?,16?,17-;;;/m0.../s1
InChIKeyRNENWEYADHPPLP-JVZRVCTMSA-L
XLogP-3.62
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 5-3.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze disodium;(13S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol;sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of disodium;(13S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol;sulfate?
The IUPAC name of disodium;(13S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol;sulfate (CID 69021763) is disodium;(13S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol;sulfate.
What is the SMILES notation for disodium;(13S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol;sulfate?
The canonical SMILES for disodium;(13S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol;sulfate is C[C@@]12CCCC1C1CCC3CC(O)(O)CCC3C1CC2.O=S(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;(13S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol;sulfate?
The InChIKey is RNENWEYADHPPLP-JVZRVCTMSA-L. The full InChI is InChI=1S/C18H30O2.2Na.H2O4S/c1-17-8-2-3-16(17)15-5-4-12-11-18(19,20)10-7-13(12)14(15)6-9-17;;;1-5(2,3)4/h12-16,19-20H,2-11H2,1H3;;;(H2,1,2,3,4)/q;2*+1;/p-2/t12?,13?,14?,15?,16?,17-;;;/m0.../s1.
What are the key properties of disodium;(13S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol;sulfate?
disodium;(13S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol;sulfate has a molecular weight of 420.48 g/mol, XLogP of -3.62, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(13S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,3-diol;sulfate is sourced from PubChem (CID 69021763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).