2-[[(1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aS,13bS)-13a-amino-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]propanoic acid

C33H54N2O4 — CID 89431169

About 2-[[(1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aS,13bS)-13a-amino-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]propanoic acid

2-[[(1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aS,13bS)-13a-amino-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]propanoic acid (PubChem CID 89431169) has the molecular formula C33H54N2O4 and a molecular weight of 542.81 g/mol. Its IUPAC name is 2-[[(1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aS,13bS)-13a-amino-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[(1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aS,13bS)-13a-amino-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]propanoic acid
• PubChem CID: 89431169
• Molecular Formula: C33H54N2O4
• Molecular Weight: 542.81 g/mol
• Exact Mass: 542.41
• IUPAC Name: 2-[[(1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aS,13bS)-13a-amino-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]propanoic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)NC(C)C(=O)O)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(N)[C@@H]12
• InChI: InChI=1S/C33H54N2O4/c1-19(2)21-9-15-32(27(39)35-20(3)26(37)38)18-17-31(8)30(7)14-10-22-28(4,5)24(36)12-13-29(22,6)23(30)11-16-33(31,34)25(21)32/h20-25,36H,1,9-18,34H2,2-8H3,(H,35,39)(H,37,38)/t20?,21-,22-,23+,24-,25-,29-,30+,31-,32-,33-/m0/s1
• InChIKey: TYKBHSVVTFGMMN-ZUZOWUSBSA-N
• XLogP: 5.68
• TPSA: 112.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.81
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aS,13bS)-13a-amino-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]propanoic acid?

The IUPAC name of 2-[[(1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aS,13bS)-13a-amino-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]propanoic acid (CID 89431169) is 2-[[(1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aS,13bS)-13a-amino-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]propanoic acid.

What is the SMILES notation for 2-[[(1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aS,13bS)-13a-amino-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]propanoic acid?

The canonical SMILES for 2-[[(1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aS,13bS)-13a-amino-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]propanoic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)NC(C)C(=O)O)CC[C@@]3(C)[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(N)[C@@H]12.

What is the InChIKey of 2-[[(1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aS,13bS)-13a-amino-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]propanoic acid?

The InChIKey is TYKBHSVVTFGMMN-ZUZOWUSBSA-N. The full InChI is InChI=1S/C33H54N2O4/c1-19(2)21-9-15-32(27(39)35-20(3)26(37)38)18-17-31(8)30(7)14-10-22-28(4,5)24(36)12-13-29(22,6)23(30)11-16-33(31,34)25(21)32/h20-25,36H,1,9-18,34H2,2-8H3,(H,35,39)(H,37,38)/t20?,21-,22-,23+,24-,25-,29-,30+,31-,32-,33-/m0/s1.

What are the key properties of 2-[[(1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aS,13bS)-13a-amino-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]propanoic acid?

2-[[(1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aS,13bS)-13a-amino-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]propanoic acid has a molecular weight of 542.81 g/mol, XLogP of 5.68, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aS,13bS)-13a-amino-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]propanoic acid is sourced from PubChem (CID 89431169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).