(2S)-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]-3-(3,4-dihydroxyphenyl)propanoic acid

C33H49NO7 — CID 163130762

About (2S)-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]-3-(3,4-dihydroxyphenyl)propanoic acid

(2S)-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]-3-(3,4-dihydroxyphenyl)propanoic acid (PubChem CID 163130762) has the molecular formula C33H49NO7 and a molecular weight of 571.76 g/mol. Its IUPAC name is (2S)-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]-3-(3,4-dihydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]-3-(3,4-dihydroxyphenyl)propanoic acid
• PubChem CID: 163130762
• Molecular Formula: C33H49NO7
• Molecular Weight: 571.76 g/mol
• Exact Mass: 571.35
• IUPAC Name: (2S)-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]-3-(3,4-dihydroxyphenyl)propanoic acid
• SMILES: C[C@H](CCC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C33H49NO7/c1-18(4-9-29(39)34-25(31(40)41)14-19-5-8-26(36)27(37)15-19)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(35)16-20(32)17-28(30)38/h5,8,15,18,20-25,28,30,35-38H,4,6-7,9-14,16-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,21-,22-,23+,24+,25+,28+,30+,32+,33-/m1/s1
• InChIKey: GBDRWAMVZYSZPP-ZZKXGLKPSA-N
• XLogP: 4.62
• TPSA: 147.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.76
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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)-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]-3-(3,4-dihydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]-3-(3,4-dihydroxyphenyl)propanoic acid (CID 163130762) is (2S)-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]-3-(3,4-dihydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]-3-(3,4-dihydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]-3-(3,4-dihydroxyphenyl)propanoic acid is C[C@H](CCC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (2S)-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]-3-(3,4-dihydroxyphenyl)propanoic acid?

The InChIKey is GBDRWAMVZYSZPP-ZZKXGLKPSA-N. The full InChI is InChI=1S/C33H49NO7/c1-18(4-9-29(39)34-25(31(40)41)14-19-5-8-26(36)27(37)15-19)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(35)16-20(32)17-28(30)38/h5,8,15,18,20-25,28,30,35-38H,4,6-7,9-14,16-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20+,21-,22-,23+,24+,25+,28+,30+,32+,33-/m1/s1.

What are the key properties of (2S)-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]-3-(3,4-dihydroxyphenyl)propanoic acid?

(2S)-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]-3-(3,4-dihydroxyphenyl)propanoic acid has a molecular weight of 571.76 g/mol, XLogP of 4.62, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]-3-(3,4-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 163130762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).