sodium;(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methanesulfonate

C49H78F4NNaO10S — CID 163895885

About sodium;(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methanesulfonate

sodium;(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methanesulfonate (PubChem CID 163895885) has the molecular formula C49H78F4NNaO10S and a molecular weight of 972.21 g/mol. Its IUPAC name is sodium;(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methanesulfonate.

Molecular Properties

• Compound Name: sodium;(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methanesulfonate
• PubChem CID: 163895885
• Molecular Formula: C49H78F4NNaO10S
• Molecular Weight: 972.21 g/mol
• Exact Mass: 971.52
• IUPAC Name: sodium;(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methanesulfonate
• SMILES: C[C@H](CCC(=O)NCS(=O)(=O)[O-])[C@H]1CCC2C3C(O)C[C@@H]4C[C@@H](O)C(F)(F)C[C@]4(C)C3CC[C@@]21C.C[C@H](CCC(=O)O)[C@H]1CCC2C3C(O)C[C@@H]4C[C@@H](O)C(F)(F)C[C@]4(C)C3CC[C@@]21C.[Na+]
• InChI: InChI=1S/C25H41F2NO6S.C24H38F2O4.Na/c1-14(4-7-21(31)28-13-35(32,33)34)16-5-6-17-22-18(8-9-23(16,17)2)24(3)12-25(26,27)20(30)11-15(24)10-19(22)29;1-13(4-7-20(29)30)15-5-6-16-21-17(8-9-22(15,16)2)23(3)12-24(25,26)19(28)11-14(23)10-18(21)27;/h14-20,22,29-30H,4-13H2,1-3H3,(H,28,31)(H,32,33,34);13-19,21,27-28H,4-12H2,1-3H3,(H,29,30);/q;;+1/p-1/t14-,15-,16-,17?,18?,19?,20-,22?,23-,24+;13-,14-,15-,16?,17?,18?,19-,21?,22-,23+;/m11./s1
• InChIKey: QFODRHFFXMHALC-QLFCPGFSSA-M
• XLogP: 4.98
• TPSA: 204.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.21
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methanesulfonate?

The IUPAC name of sodium;(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methanesulfonate (CID 163895885) is sodium;(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methanesulfonate.

What is the SMILES notation for sodium;(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methanesulfonate?

The canonical SMILES for sodium;(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methanesulfonate is C[C@H](CCC(=O)NCS(=O)(=O)[O-])[C@H]1CCC2C3C(O)C[C@@H]4C[C@@H](O)C(F)(F)C[C@]4(C)C3CC[C@@]21C.C[C@H](CCC(=O)O)[C@H]1CCC2C3C(O)C[C@@H]4C[C@@H](O)C(F)(F)C[C@]4(C)C3CC[C@@]21C.[Na+].

What is the InChIKey of sodium;(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methanesulfonate?

The InChIKey is QFODRHFFXMHALC-QLFCPGFSSA-M. The full InChI is InChI=1S/C25H41F2NO6S.C24H38F2O4.Na/c1-14(4-7-21(31)28-13-35(32,33)34)16-5-6-17-22-18(8-9-23(16,17)2)24(3)12-25(26,27)20(30)11-15(24)10-19(22)29;1-13(4-7-20(29)30)15-5-6-16-21-17(8-9-22(15,16)2)23(3)12-24(25,26)19(28)11-14(23)10-18(21)27;/h14-20,22,29-30H,4-13H2,1-3H3,(H,28,31)(H,32,33,34);13-19,21,27-28H,4-12H2,1-3H3,(H,29,30);/q;;+1/p-1/t14-,15-,16-,17?,18?,19?,20-,22?,23-,24+;13-,14-,15-,16?,17?,18?,19-,21?,22-,23+;/m11./s1.

What are the key properties of sodium;(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methanesulfonate?

sodium;(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methanesulfonate has a molecular weight of 972.21 g/mol, XLogP of 4.98, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;[[(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methanesulfonate is sourced from PubChem (CID 163895885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).