2-[4-(6-ethyl-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-hydroxypropane-1-sulfonic acid

C30H53NO7S — CID 172517685

About 2-[4-(6-ethyl-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-hydroxypropane-1-sulfonic acid

2-[4-(6-ethyl-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-hydroxypropane-1-sulfonic acid (PubChem CID 172517685) has the molecular formula C30H53NO7S and a molecular weight of 571.82 g/mol. Its IUPAC name is 2-[4-(6-ethyl-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-hydroxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[4-(6-ethyl-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-hydroxypropane-1-sulfonic acid
• PubChem CID: 172517685
• Molecular Formula: C30H53NO7S
• Molecular Weight: 571.82 g/mol
• Exact Mass: 571.35
• IUPAC Name: 2-[4-(6-ethyl-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-hydroxypropane-1-sulfonic acid
• SMILES: CCC1C(O)C2C(CC(C)C3(C)C(C(C)CCC(=O)NC(CO)CS(=O)(=O)O)CCC23)C2(C)CCC(O)CC12
• InChI: InChI=1S/C30H53NO7S/c1-6-21-24-14-20(33)11-12-29(24,4)25-13-18(3)30(5)22(8-9-23(30)27(25)28(21)35)17(2)7-10-26(34)31-19(15-32)16-39(36,37)38/h17-25,27-28,32-33,35H,6-16H2,1-5H3,(H,31,34)(H,36,37,38)
• InChIKey: OKTGLXXJGXKTQK-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 144.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.82
LogP ≤ 5	3.64
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 2-[4-(6-ethyl-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-hydroxypropane-1-sulfonic acid?

The IUPAC name of 2-[4-(6-ethyl-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-hydroxypropane-1-sulfonic acid (CID 172517685) is 2-[4-(6-ethyl-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-hydroxypropane-1-sulfonic acid.

What is the SMILES notation for 2-[4-(6-ethyl-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-hydroxypropane-1-sulfonic acid?

The canonical SMILES for 2-[4-(6-ethyl-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-hydroxypropane-1-sulfonic acid is CCC1C(O)C2C(CC(C)C3(C)C(C(C)CCC(=O)NC(CO)CS(=O)(=O)O)CCC23)C2(C)CCC(O)CC12.

What is the InChIKey of 2-[4-(6-ethyl-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-hydroxypropane-1-sulfonic acid?

The InChIKey is OKTGLXXJGXKTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53NO7S/c1-6-21-24-14-20(33)11-12-29(24,4)25-13-18(3)30(5)22(8-9-23(30)27(25)28(21)35)17(2)7-10-26(34)31-19(15-32)16-39(36,37)38/h17-25,27-28,32-33,35H,6-16H2,1-5H3,(H,31,34)(H,36,37,38).

What are the key properties of 2-[4-(6-ethyl-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-hydroxypropane-1-sulfonic acid?

2-[4-(6-ethyl-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-hydroxypropane-1-sulfonic acid has a molecular weight of 571.82 g/mol, XLogP of 3.64, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-ethyl-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 172517685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).