sodium 2-[4-[(3R,10S,13R,17R)-10,13-dimethyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonate

C26H45NNaO8PS — CID 23714936

About sodium 2-[4-[(3R,10S,13R,17R)-10,13-dimethyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonate

sodium 2-[4-[(3R,10S,13R,17R)-10,13-dimethyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonate (PubChem CID 23714936) has the molecular formula C26H45NNaO8PS and a molecular weight of 585.68 g/mol. Its IUPAC name is sodium 2-[4-[(3R,10S,13R,17R)-10,13-dimethyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonate.

Molecular Properties

• Compound Name: sodium 2-[4-[(3R,10S,13R,17R)-10,13-dimethyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonate
• PubChem CID: 23714936
• Molecular Formula: C26H45NNaO8PS
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.25
• IUPAC Name: sodium 2-[4-[(3R,10S,13R,17R)-10,13-dimethyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonate
• SMILES: CC(CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CCC2C3CCC4C[C@H](OP(=O)(O)O)CC[C@]4(C)C3CC[C@@]21C.[Na+]
• InChI: InChI=1S/C26H46NO8PS.Na/c1-17(4-9-24(28)27-14-15-37(32,33)34)21-7-8-22-20-6-5-18-16-19(35-36(29,30)31)10-12-25(18,2)23(20)11-13-26(21,22)3;/h17-23H,4-16H2,1-3H3,(H,27,28)(H2,29,30,31)(H,32,33,34);/q;+1/p-1/t17?,18?,19-,20?,21-,22?,23?,25+,26-;/m1./s1
• InChIKey: ILJRLQILRWJFRG-GYDLOZKYSA-M
• XLogP: 1.20
• TPSA: 153.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[(3R,10S,13R,17R)-10,13-dimethyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonate?

The IUPAC name of sodium 2-[4-[(3R,10S,13R,17R)-10,13-dimethyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonate (CID 23714936) is sodium 2-[4-[(3R,10S,13R,17R)-10,13-dimethyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonate.

What is the SMILES notation for sodium 2-[4-[(3R,10S,13R,17R)-10,13-dimethyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonate?

The canonical SMILES for sodium 2-[4-[(3R,10S,13R,17R)-10,13-dimethyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonate is CC(CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CCC2C3CCC4C[C@H](OP(=O)(O)O)CC[C@]4(C)C3CC[C@@]21C.[Na+].

What is the InChIKey of sodium 2-[4-[(3R,10S,13R,17R)-10,13-dimethyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonate?

The InChIKey is ILJRLQILRWJFRG-GYDLOZKYSA-M. The full InChI is InChI=1S/C26H46NO8PS.Na/c1-17(4-9-24(28)27-14-15-37(32,33)34)21-7-8-22-20-6-5-18-16-19(35-36(29,30)31)10-12-25(18,2)23(20)11-13-26(21,22)3;/h17-23H,4-16H2,1-3H3,(H,27,28)(H2,29,30,31)(H,32,33,34);/q;+1/p-1/t17?,18?,19-,20?,21-,22?,23?,25+,26-;/m1./s1.

What are the key properties of sodium 2-[4-[(3R,10S,13R,17R)-10,13-dimethyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonate?

sodium 2-[4-[(3R,10S,13R,17R)-10,13-dimethyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonate has a molecular weight of 585.68 g/mol, XLogP of 1.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[4-[(3R,10S,13R,17R)-10,13-dimethyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonate is sourced from PubChem (CID 23714936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).