5-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-9-cyclopropyl-3a-(formamidomethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

C41H65NO5 — CID 87139279

About 5-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-9-cyclopropyl-3a-(formamidomethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

5-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-9-cyclopropyl-3a-(formamidomethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 87139279) has the molecular formula C41H65NO5 and a molecular weight of 651.97 g/mol. Its IUPAC name is 5-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-9-cyclopropyl-3a-(formamidomethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-9-cyclopropyl-3a-(formamidomethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
• PubChem CID: 87139279
• Molecular Formula: C41H65NO5
• Molecular Weight: 651.97 g/mol
• Exact Mass: 651.49
• IUPAC Name: 5-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-9-cyclopropyl-3a-(formamidomethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(CNC=O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@@](OC(=O)CC(C)(C)CC(=O)O)(C6CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C41H65NO5/c1-26(2)28-14-17-40(24-42-25-43)20-19-38(8)29(34(28)40)12-13-31-37(7)18-21-41(27-10-11-27,36(5,6)30(37)15-16-39(31,38)9)47-33(46)23-35(3,4)22-32(44)45/h25,27-31,34H,1,10-24H2,2-9H3,(H,42,43)(H,44,45)/t28-,29+,30-,31?,34+,37-,38+,39+,40+,41+/m0/s1
• InChIKey: DDUKAJYQUVOMNX-FJBZAIPRSA-N
• XLogP: 8.97
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.97
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-9-cyclopropyl-3a-(formamidomethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-9-cyclopropyl-3a-(formamidomethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (CID 87139279) is 5-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-9-cyclopropyl-3a-(formamidomethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-9-cyclopropyl-3a-(formamidomethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-9-cyclopropyl-3a-(formamidomethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is C=C(C)[C@@H]1CC[C@]2(CNC=O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@@](OC(=O)CC(C)(C)CC(=O)O)(C6CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 5-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-9-cyclopropyl-3a-(formamidomethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The InChIKey is DDUKAJYQUVOMNX-FJBZAIPRSA-N. The full InChI is InChI=1S/C41H65NO5/c1-26(2)28-14-17-40(24-42-25-43)20-19-38(8)29(34(28)40)12-13-31-37(7)18-21-41(27-10-11-27,36(5,6)30(37)15-16-39(31,38)9)47-33(46)23-35(3,4)22-32(44)45/h25,27-31,34H,1,10-24H2,2-9H3,(H,42,43)(H,44,45)/t28-,29+,30-,31?,34+,37-,38+,39+,40+,41+/m0/s1.

What are the key properties of 5-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-9-cyclopropyl-3a-(formamidomethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

5-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-9-cyclopropyl-3a-(formamidomethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 651.97 g/mol, XLogP of 8.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-9-cyclopropyl-3a-(formamidomethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 87139279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).