sodium;(4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate;pentahydrate

C20H37NaO10S — CID 24892838

IUPACsodium;(4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate;pentahydrate
SMILESCC(C)c1cc2c(cc1S(=O)(=O)[O-])[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2.O.O.O.O.O.[Na+]
InChIInChI=1S/C20H28O5S.Na.5H2O/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25;;;;;;/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25);;5*1H2/q;+1;;;;;/p-1/t17-,19-,20-;;;;;;/m1....../s1
InChIKeyOWUMMAIYWPECON-HITVYADUSA-M
MW492.56 g/mol
LogP-3.31
Rot. Bonds3

About sodium;(4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate;pentahydrate

sodium;(4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate;pentahydrate (PubChem CID 24892838) has the molecular formula C20H37NaO10S and a molecular weight of 492.56 g/mol. Its IUPAC name is sodium;(4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate;pentahydrate.

Molecular Properties

Compound Namesodium;(4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate;pentahydrate
PubChem CID24892838
Molecular FormulaC20H37NaO10S
Molecular Weight492.56 g/mol
Exact Mass492.20
IUPAC Namesodium;(4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate;pentahydrate
SMILESCC(C)c1cc2c(cc1S(=O)(=O)[O-])[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2.O.O.O.O.O.[Na+]
InChIInChI=1S/C20H28O5S.Na.5H2O/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25;;;;;;/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25);;5*1H2/q;+1;;;;;/p-1/t17-,19-,20-;;;;;;/m1....../s1
InChIKeyOWUMMAIYWPECON-HITVYADUSA-M
XLogP-3.31
TPSA252.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 5-3.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium;(4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate;pentahydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;(4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate;pentahydrate?
The IUPAC name of sodium;(4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate;pentahydrate (CID 24892838) is sodium;(4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate;pentahydrate.
What is the SMILES notation for sodium;(4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate;pentahydrate?
The canonical SMILES for sodium;(4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate;pentahydrate is CC(C)c1cc2c(cc1S(=O)(=O)[O-])[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2.O.O.O.O.O.[Na+].
What is the InChIKey of sodium;(4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate;pentahydrate?
The InChIKey is OWUMMAIYWPECON-HITVYADUSA-M. The full InChI is InChI=1S/C20H28O5S.Na.5H2O/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25;;;;;;/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25);;5*1H2/q;+1;;;;;/p-1/t17-,19-,20-;;;;;;/m1....../s1.
What are the key properties of sodium;(4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate;pentahydrate?
sodium;(4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate;pentahydrate has a molecular weight of 492.56 g/mol, XLogP of -3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate;pentahydrate is sourced from PubChem (CID 24892838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).