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

C48H72N2O5 — CID 59273214

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

3-[9-[[(1R,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]nonanoylamino]-3-phenylpropanoic acid (PubChem CID 59273214) has the molecular formula C48H72N2O5 and a molecular weight of 757.11 g/mol. Its IUPAC name is 3-[9-[[(1R,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]nonanoylamino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 3-[9-[[(1R,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]nonanoylamino]-3-phenylpropanoic acid
• PubChem CID: 59273214
• Molecular Formula: C48H72N2O5
• Molecular Weight: 757.11 g/mol
• Exact Mass: 756.54
• IUPAC Name: 3-[9-[[(1R,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]nonanoylamino]-3-phenylpropanoic acid
• SMILES: C=C(C)C1CC[C@]2(C(=O)NCCCCCCCCC(=O)NC(CC(=O)O)c3ccccc3)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C48H72N2O5/c1-32(2)34-22-27-48(43(55)49-30-16-11-9-8-10-15-19-40(52)50-36(31-41(53)54)33-17-13-12-14-18-33)29-28-46(6)35(42(34)48)20-21-38-45(5)25-24-39(51)44(3,4)37(45)23-26-47(38,46)7/h12-14,17-18,34-38,42H,1,8-11,15-16,19-31H2,2-7H3,(H,49,55)(H,50,52)(H,53,54)/t34?,35?,36?,37?,38?,42?,45-,46+,47+,48-/m0/s1
• InChIKey: VZRPRGYNEKFFHY-VGUROJPFSA-N
• XLogP: 10.39
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.11
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[9-[[(1R,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]nonanoylamino]-3-phenylpropanoic acid (CID 59273214) is 3-[9-[[(1R,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]nonanoylamino]-3-phenylpropanoic acid.

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

The canonical SMILES for 3-[9-[[(1R,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]nonanoylamino]-3-phenylpropanoic acid is C=C(C)C1CC[C@]2(C(=O)NCCCCCCCCC(=O)NC(CC(=O)O)c3ccccc3)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12.

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

The InChIKey is VZRPRGYNEKFFHY-VGUROJPFSA-N. The full InChI is InChI=1S/C48H72N2O5/c1-32(2)34-22-27-48(43(55)49-30-16-11-9-8-10-15-19-40(52)50-36(31-41(53)54)33-17-13-12-14-18-33)29-28-46(6)35(42(34)48)20-21-38-45(5)25-24-39(51)44(3,4)37(45)23-26-47(38,46)7/h12-14,17-18,34-38,42H,1,8-11,15-16,19-31H2,2-7H3,(H,49,55)(H,50,52)(H,53,54)/t34?,35?,36?,37?,38?,42?,45-,46+,47+,48-/m0/s1.

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

3-[9-[[(1R,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]nonanoylamino]-3-phenylpropanoic acid has a molecular weight of 757.11 g/mol, XLogP of 10.39, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[[(1R,3aS,5aR,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]nonanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 59273214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).