4-[(3R,5R,10S,13R)-10,13-dimethyl-3-(quinolin-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

C33H46N2O2 — CID 135311596

About 4-[(3R,5R,10S,13R)-10,13-dimethyl-3-(quinolin-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

4-[(3R,5R,10S,13R)-10,13-dimethyl-3-(quinolin-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 135311596) has the molecular formula C33H46N2O2 and a molecular weight of 502.74 g/mol. Its IUPAC name is 4-[(3R,5R,10S,13R)-10,13-dimethyl-3-(quinolin-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

• Compound Name: 4-[(3R,5R,10S,13R)-10,13-dimethyl-3-(quinolin-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• PubChem CID: 135311596
• Molecular Formula: C33H46N2O2
• Molecular Weight: 502.74 g/mol
• Exact Mass: 502.36
• IUPAC Name: 4-[(3R,5R,10S,13R)-10,13-dimethyl-3-(quinolin-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• SMILES: CC(CCC(=O)O)C1CCC2C3CC[C@@H]4C[C@H](Nc5ccc6ccccc6n5)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C33H46N2O2/c1-21(8-15-31(36)37)26-12-13-27-25-11-10-23-20-24(16-18-32(23,2)28(25)17-19-33(26,27)3)34-30-14-9-22-6-4-5-7-29(22)35-30/h4-7,9,14,21,23-28H,8,10-13,15-20H2,1-3H3,(H,34,35)(H,36,37)/t21?,23-,24-,25?,26?,27?,28?,32+,33-/m1/s1
• InChIKey: HYDORHBTJOYTEH-OZIYIZLTSA-N
• XLogP: 8.18
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.74
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[(3R,5R,10S,13R)-10,13-dimethyl-3-(quinolin-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 135311596) is 4-[(3R,5R,10S,13R)-10,13-dimethyl-3-(quinolin-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

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

The canonical SMILES for 4-[(3R,5R,10S,13R)-10,13-dimethyl-3-(quinolin-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is CC(CCC(=O)O)C1CCC2C3CC[C@@H]4C[C@H](Nc5ccc6ccccc6n5)CC[C@]4(C)C3CC[C@]12C.

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

The InChIKey is HYDORHBTJOYTEH-OZIYIZLTSA-N. The full InChI is InChI=1S/C33H46N2O2/c1-21(8-15-31(36)37)26-12-13-27-25-11-10-23-20-24(16-18-32(23,2)28(25)17-19-33(26,27)3)34-30-14-9-22-6-4-5-7-29(22)35-30/h4-7,9,14,21,23-28H,8,10-13,15-20H2,1-3H3,(H,34,35)(H,36,37)/t21?,23-,24-,25?,26?,27?,28?,32+,33-/m1/s1.

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

4-[(3R,5R,10S,13R)-10,13-dimethyl-3-(quinolin-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 502.74 g/mol, XLogP of 8.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,5R,10S,13R)-10,13-dimethyl-3-(quinolin-2-ylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 135311596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).