2-[(2-amino-2-oxoethyl)-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]ethanesulfonic acid

C28H48N2O7S — CID 172517540

About 2-[(2-amino-2-oxoethyl)-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]ethanesulfonic acid

2-[(2-amino-2-oxoethyl)-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]ethanesulfonic acid (PubChem CID 172517540) has the molecular formula C28H48N2O7S and a molecular weight of 556.77 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[(2-amino-2-oxoethyl)-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]ethanesulfonic acid
• PubChem CID: 172517540
• Molecular Formula: C28H48N2O7S
• Molecular Weight: 556.77 g/mol
• Exact Mass: 556.32
• IUPAC Name: 2-[(2-amino-2-oxoethyl)-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]ethanesulfonic acid
• SMILES: CC(CCC(=O)N(CCS(=O)(=O)O)CC(N)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
• InChI: InChI=1S/C28H48N2O7S/c1-17(4-9-26(34)30(16-25(29)33)12-13-38(35,36)37)21-7-8-22-20-6-5-18-14-19(31)10-11-27(18,2)23(20)15-24(32)28(21,22)3/h17-24,31-32H,4-16H2,1-3H3,(H2,29,33)(H,35,36,37)
• InChIKey: RXQGEZDPDHGIBM-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 158.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.77
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
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 2-[(2-amino-2-oxoethyl)-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[(2-amino-2-oxoethyl)-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]ethanesulfonic acid (CID 172517540) is 2-[(2-amino-2-oxoethyl)-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]ethanesulfonic acid is CC(CCC(=O)N(CCS(=O)(=O)O)CC(N)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C.

What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]ethanesulfonic acid?

The InChIKey is RXQGEZDPDHGIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N2O7S/c1-17(4-9-26(34)30(16-25(29)33)12-13-38(35,36)37)21-7-8-22-20-6-5-18-14-19(31)10-11-27(18,2)23(20)15-24(32)28(21,22)3/h17-24,31-32H,4-16H2,1-3H3,(H2,29,33)(H,35,36,37).

What are the key properties of 2-[(2-amino-2-oxoethyl)-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]ethanesulfonic acid?

2-[(2-amino-2-oxoethyl)-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]ethanesulfonic acid has a molecular weight of 556.77 g/mol, XLogP of 2.60, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-amino-2-oxoethyl)-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 172517540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).