(2S)-3-(3,4-dihydroxyphenyl)-2-[[3-methyl-2-[[(4R)-4-[(3R,7R,10S,12S,13R)-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]pentanoyl]amino]butanoyl]amino]propanoic acid

C38H58N2O9 — CID 10190161

About (2S)-3-(3,4-dihydroxyphenyl)-2-[[3-methyl-2-[[(4R)-4-[(3R,7R,10S,12S,13R)-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]pentanoyl]amino]butanoyl]amino]propanoic acid

(2S)-3-(3,4-dihydroxyphenyl)-2-[[3-methyl-2-[[(4R)-4-[(3R,7R,10S,12S,13R)-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]pentanoyl]amino]butanoyl]amino]propanoic acid (PubChem CID 10190161) has the molecular formula C38H58N2O9 and a molecular weight of 686.89 g/mol. Its IUPAC name is (2S)-3-(3,4-dihydroxyphenyl)-2-[[3-methyl-2-[[(4R)-4-[(3R,7R,10S,12S,13R)-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]pentanoyl]amino]butanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(3,4-dihydroxyphenyl)-2-[[3-methyl-2-[[(4R)-4-[(3R,7R,10S,12S,13R)-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]pentanoyl]amino]butanoyl]amino]propanoic acid
• PubChem CID: 10190161
• Molecular Formula: C38H58N2O9
• Molecular Weight: 686.89 g/mol
• Exact Mass: 686.41
• IUPAC Name: (2S)-3-(3,4-dihydroxyphenyl)-2-[[3-methyl-2-[[(4R)-4-[(3R,7R,10S,12S,13R)-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]pentanoyl]amino]butanoyl]amino]propanoic acid
• SMILES: CC(C)C(NC(=O)CC[C@@H](C)C1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
• InChI: InChI=1S/C38H58N2O9/c1-19(2)34(35(47)39-27(36(48)49)14-21-7-10-28(42)29(43)15-21)40-32(46)11-6-20(3)24-8-9-25-33-26(18-31(45)38(24,25)5)37(4)13-12-23(41)16-22(37)17-30(33)44/h7,10,15,19-20,22-27,30-31,33-34,41-45H,6,8-9,11-14,16-18H2,1-5H3,(H,39,47)(H,40,46)(H,48,49)/t20-,22?,23-,24?,25?,26?,27+,30?,31+,33?,34?,37+,38-/m1/s1
• InChIKey: MWRDILPQFDJWRY-YTCASELNSA-N
• XLogP: 3.73
• TPSA: 196.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.89
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-[[3-methyl-2-[[(4R)-4-[(3R,7R,10S,12S,13R)-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]pentanoyl]amino]butanoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-[[3-methyl-2-[[(4R)-4-[(3R,7R,10S,12S,13R)-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]pentanoyl]amino]butanoyl]amino]propanoic acid (CID 10190161) is (2S)-3-(3,4-dihydroxyphenyl)-2-[[3-methyl-2-[[(4R)-4-[(3R,7R,10S,12S,13R)-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]pentanoyl]amino]butanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(3,4-dihydroxyphenyl)-2-[[3-methyl-2-[[(4R)-4-[(3R,7R,10S,12S,13R)-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]pentanoyl]amino]butanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(3,4-dihydroxyphenyl)-2-[[3-methyl-2-[[(4R)-4-[(3R,7R,10S,12S,13R)-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]pentanoyl]amino]butanoyl]amino]propanoic acid is CC(C)C(NC(=O)CC[C@@H](C)C1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.

What is the InChIKey of (2S)-3-(3,4-dihydroxyphenyl)-2-[[3-methyl-2-[[(4R)-4-[(3R,7R,10S,12S,13R)-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]pentanoyl]amino]butanoyl]amino]propanoic acid?

The InChIKey is MWRDILPQFDJWRY-YTCASELNSA-N. The full InChI is InChI=1S/C38H58N2O9/c1-19(2)34(35(47)39-27(36(48)49)14-21-7-10-28(42)29(43)15-21)40-32(46)11-6-20(3)24-8-9-25-33-26(18-31(45)38(24,25)5)37(4)13-12-23(41)16-22(37)17-30(33)44/h7,10,15,19-20,22-27,30-31,33-34,41-45H,6,8-9,11-14,16-18H2,1-5H3,(H,39,47)(H,40,46)(H,48,49)/t20-,22?,23-,24?,25?,26?,27+,30?,31+,33?,34?,37+,38-/m1/s1.

What are the key properties of (2S)-3-(3,4-dihydroxyphenyl)-2-[[3-methyl-2-[[(4R)-4-[(3R,7R,10S,12S,13R)-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]pentanoyl]amino]butanoyl]amino]propanoic acid?

(2S)-3-(3,4-dihydroxyphenyl)-2-[[3-methyl-2-[[(4R)-4-[(3R,7R,10S,12S,13R)-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]pentanoyl]amino]butanoyl]amino]propanoic acid has a molecular weight of 686.89 g/mol, XLogP of 3.73, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,4-dihydroxyphenyl)-2-[[3-methyl-2-[[(4R)-4-[(3R,7R,10S,12S,13R)-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]pentanoyl]amino]butanoyl]amino]propanoic acid is sourced from PubChem (CID 10190161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).