(1R,3aS,5aR,5bR,9R,11aR)-1-[2-(hexanoyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C36H58O6 — CID 144917670

About (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(hexanoyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

(1R,3aS,5aR,5bR,9R,11aR)-1-[2-(hexanoyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 144917670) has the molecular formula C36H58O6 and a molecular weight of 586.85 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(hexanoyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(hexanoyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• PubChem CID: 144917670
• Molecular Formula: C36H58O6
• Molecular Weight: 586.85 g/mol
• Exact Mass: 586.42
• IUPAC Name: (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(hexanoyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• SMILES: CCCCCC(=O)OCC1(C2CC[C@]3(C(=O)O)CC[C@]4(C)C(CCC5[C@@]6(C)CC[C@@H](O)C(C)(C)C6CC[C@]54C)C23)CO1
• InChI: InChI=1S/C36H58O6/c1-7-8-9-10-28(38)41-21-36(22-42-36)24-13-18-35(30(39)40)20-19-33(5)23(29(24)35)11-12-26-32(4)16-15-27(37)31(2,3)25(32)14-17-34(26,33)6/h23-27,29,37H,7-22H2,1-6H3,(H,39,40)/t23?,24?,25?,26?,27-,29?,32+,33-,34-,35+,36?/m1/s1
• InChIKey: KCJXNKRSVIXITA-IQHKHEODSA-N
• XLogP: 7.41
• TPSA: 96.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.85
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(hexanoyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The IUPAC name of (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(hexanoyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 144917670) is (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(hexanoyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

What is the SMILES notation for (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(hexanoyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The canonical SMILES for (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(hexanoyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is CCCCCC(=O)OCC1(C2CC[C@]3(C(=O)O)CC[C@]4(C)C(CCC5[C@@]6(C)CC[C@@H](O)C(C)(C)C6CC[C@]54C)C23)CO1.

What is the InChIKey of (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(hexanoyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The InChIKey is KCJXNKRSVIXITA-IQHKHEODSA-N. The full InChI is InChI=1S/C36H58O6/c1-7-8-9-10-28(38)41-21-36(22-42-36)24-13-18-35(30(39)40)20-19-33(5)23(29(24)35)11-12-26-32(4)16-15-27(37)31(2,3)25(32)14-17-34(26,33)6/h23-27,29,37H,7-22H2,1-6H3,(H,39,40)/t23?,24?,25?,26?,27-,29?,32+,33-,34-,35+,36?/m1/s1.

What are the key properties of (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(hexanoyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

(1R,3aS,5aR,5bR,9R,11aR)-1-[2-(hexanoyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 586.85 g/mol, XLogP of 7.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(hexanoyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 144917670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).