4-[4-[(3R,7R,10S,12S,13R,17R)-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]pentanoylamino]benzenesulfonic acid

C30H45NO7S — CID 73214283

About 4-[4-[(3R,7R,10S,12S,13R,17R)-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]pentanoylamino]benzenesulfonic acid

4-[4-[(3R,7R,10S,12S,13R,17R)-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]pentanoylamino]benzenesulfonic acid (PubChem CID 73214283) has the molecular formula C30H45NO7S and a molecular weight of 563.76 g/mol. Its IUPAC name is 4-[4-[(3R,7R,10S,12S,13R,17R)-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]pentanoylamino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[4-[(3R,7R,10S,12S,13R,17R)-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]pentanoylamino]benzenesulfonic acid
• PubChem CID: 73214283
• Molecular Formula: C30H45NO7S
• Molecular Weight: 563.76 g/mol
• Exact Mass: 563.29
• IUPAC Name: 4-[4-[(3R,7R,10S,12S,13R,17R)-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]pentanoylamino]benzenesulfonic acid
• SMILES: CC(CCC(=O)Nc1ccc(S(=O)(=O)O)cc1)[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C
• InChI: InChI=1S/C30H45NO7S/c1-17(4-11-27(35)31-19-5-7-21(8-6-19)39(36,37)38)22-9-10-23-28-24(16-26(34)30(22,23)3)29(2)13-12-20(32)14-18(29)15-25(28)33/h5-8,17-18,20,22-26,28,32-34H,4,9-16H2,1-3H3,(H,31,35)(H,36,37,38)/t17?,18?,20-,22-,23?,24?,25?,26+,28?,29+,30-/m1/s1
• InChIKey: XLTXIVZUTWPSPJ-YSQMZTLESA-N
• XLogP: 4.25
• TPSA: 144.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.76
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3R,7R,10S,12S,13R,17R)-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]pentanoylamino]benzenesulfonic acid?

The IUPAC name of 4-[4-[(3R,7R,10S,12S,13R,17R)-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]pentanoylamino]benzenesulfonic acid (CID 73214283) is 4-[4-[(3R,7R,10S,12S,13R,17R)-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]pentanoylamino]benzenesulfonic acid.

What is the SMILES notation for 4-[4-[(3R,7R,10S,12S,13R,17R)-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]pentanoylamino]benzenesulfonic acid?

The canonical SMILES for 4-[4-[(3R,7R,10S,12S,13R,17R)-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]pentanoylamino]benzenesulfonic acid is CC(CCC(=O)Nc1ccc(S(=O)(=O)O)cc1)[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C.

What is the InChIKey of 4-[4-[(3R,7R,10S,12S,13R,17R)-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]pentanoylamino]benzenesulfonic acid?

The InChIKey is XLTXIVZUTWPSPJ-YSQMZTLESA-N. The full InChI is InChI=1S/C30H45NO7S/c1-17(4-11-27(35)31-19-5-7-21(8-6-19)39(36,37)38)22-9-10-23-28-24(16-26(34)30(22,23)3)29(2)13-12-20(32)14-18(29)15-25(28)33/h5-8,17-18,20,22-26,28,32-34H,4,9-16H2,1-3H3,(H,31,35)(H,36,37,38)/t17?,18?,20-,22-,23?,24?,25?,26+,28?,29+,30-/m1/s1.

What are the key properties of 4-[4-[(3R,7R,10S,12S,13R,17R)-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]pentanoylamino]benzenesulfonic acid?

4-[4-[(3R,7R,10S,12S,13R,17R)-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]pentanoylamino]benzenesulfonic acid has a molecular weight of 563.76 g/mol, XLogP of 4.25, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(3R,7R,10S,12S,13R,17R)-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]pentanoylamino]benzenesulfonic acid is sourced from PubChem (CID 73214283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).