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

C25H43NaO7S — CID 74221781

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

sodium [(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] sulfate (PubChem CID 74221781) has the molecular formula C25H43NaO7S and a molecular weight of 510.67 g/mol. Its IUPAC name is sodium [(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] sulfate.

Molecular Properties

• Compound Name: sodium [(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] sulfate
• PubChem CID: 74221781
• Molecular Formula: C25H43NaO7S
• Molecular Weight: 510.67 g/mol
• Exact Mass: 510.26
• IUPAC Name: sodium [(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] sulfate
• SMILES: CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CCOS(=O)(=O)[O-])[C@@]3(C)[C@@H](O)CC2[C@@]2(C)CC[C@@H](O)C[C@@H]12.[Na+]
• InChI: InChI=1S/C25H44O7S.Na/c1-5-16-19-12-15(26)8-10-24(19,3)20-13-21(27)25(4)17(6-7-18(25)22(20)23(16)28)14(2)9-11-32-33(29,30)31;/h14-23,26-28H,5-13H2,1-4H3,(H,29,30,31);/q;+1/p-1/t14-,15-,16-,17-,18?,19+,20?,21+,22?,23?,24+,25-;/m1./s1
• InChIKey: KAXWKJLMVTUIGJ-NDENKQQASA-M
• XLogP: 0.09
• TPSA: 127.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.67
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of sodium [(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] sulfate (CID 74221781) is sodium [(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] sulfate.

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

The canonical SMILES for sodium [(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] sulfate is CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CCOS(=O)(=O)[O-])[C@@]3(C)[C@@H](O)CC2[C@@]2(C)CC[C@@H](O)C[C@@H]12.[Na+].

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

The InChIKey is KAXWKJLMVTUIGJ-NDENKQQASA-M. The full InChI is InChI=1S/C25H44O7S.Na/c1-5-16-19-12-15(26)8-10-24(19,3)20-13-21(27)25(4)17(6-7-18(25)22(20)23(16)28)14(2)9-11-32-33(29,30)31;/h14-23,26-28H,5-13H2,1-4H3,(H,29,30,31);/q;+1/p-1/t14-,15-,16-,17-,18?,19+,20?,21+,22?,23?,24+,25-;/m1./s1.

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

sodium [(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] sulfate has a molecular weight of 510.67 g/mol, XLogP of 0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] sulfate is sourced from PubChem (CID 74221781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).