[(1R,3aS,5aR,5bR,11aR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-(2,4-dimethylpyridin-1-ium-1-yl)acetate

C39H60NO3+ — CID 58840681

About [(1R,3aS,5aR,5bR,11aR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-(2,4-dimethylpyridin-1-ium-1-yl)acetate

[(1R,3aS,5aR,5bR,11aR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-(2,4-dimethylpyridin-1-ium-1-yl)acetate (PubChem CID 58840681) has the molecular formula C39H60NO3+ and a molecular weight of 590.91 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,11aR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-(2,4-dimethylpyridin-1-ium-1-yl)acetate.

Molecular Properties

• Compound Name: [(1R,3aS,5aR,5bR,11aR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-(2,4-dimethylpyridin-1-ium-1-yl)acetate
• PubChem CID: 58840681
• Molecular Formula: C39H60NO3+
• Molecular Weight: 590.91 g/mol
• Exact Mass: 590.46
• IUPAC Name: [(1R,3aS,5aR,5bR,11aR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-(2,4-dimethylpyridin-1-ium-1-yl)acetate
• SMILES: C=C(C)C1CC[C@]2(CO)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(OC(=O)C[n+]6ccc(C)cc6C)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C39H60NO3/c1-25(2)28-12-18-39(24-41)20-19-37(8)29(34(28)39)10-11-31-36(7)16-14-32(35(5,6)30(36)13-17-38(31,37)9)43-33(42)23-40-21-15-26(3)22-27(40)4/h15,21-22,28-32,34,41H,1,10-14,16-20,23-24H2,2-9H3/q+1/t28?,29?,30?,31?,32?,34?,36-,37+,38+,39+/m0/s1
• InChIKey: NOJVQTGHQBDMJU-JCEBYFCDSA-N
• XLogP: 8.15
• TPSA: 50.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.91
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,5aR,5bR,11aR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-(2,4-dimethylpyridin-1-ium-1-yl)acetate?

The IUPAC name of [(1R,3aS,5aR,5bR,11aR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-(2,4-dimethylpyridin-1-ium-1-yl)acetate (CID 58840681) is [(1R,3aS,5aR,5bR,11aR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-(2,4-dimethylpyridin-1-ium-1-yl)acetate.

What is the SMILES notation for [(1R,3aS,5aR,5bR,11aR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-(2,4-dimethylpyridin-1-ium-1-yl)acetate?

The canonical SMILES for [(1R,3aS,5aR,5bR,11aR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-(2,4-dimethylpyridin-1-ium-1-yl)acetate is C=C(C)C1CC[C@]2(CO)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(OC(=O)C[n+]6ccc(C)cc6C)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of [(1R,3aS,5aR,5bR,11aR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-(2,4-dimethylpyridin-1-ium-1-yl)acetate?

The InChIKey is NOJVQTGHQBDMJU-JCEBYFCDSA-N. The full InChI is InChI=1S/C39H60NO3/c1-25(2)28-12-18-39(24-41)20-19-37(8)29(34(28)39)10-11-31-36(7)16-14-32(35(5,6)30(36)13-17-38(31,37)9)43-33(42)23-40-21-15-26(3)22-27(40)4/h15,21-22,28-32,34,41H,1,10-14,16-20,23-24H2,2-9H3/q+1/t28?,29?,30?,31?,32?,34?,36-,37+,38+,39+/m0/s1.

What are the key properties of [(1R,3aS,5aR,5bR,11aR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-(2,4-dimethylpyridin-1-ium-1-yl)acetate?

[(1R,3aS,5aR,5bR,11aR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-(2,4-dimethylpyridin-1-ium-1-yl)acetate has a molecular weight of 590.91 g/mol, XLogP of 8.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aS,5aR,5bR,11aR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 2-(2,4-dimethylpyridin-1-ium-1-yl)acetate is sourced from PubChem (CID 58840681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).