(9-hydroxy-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-3a-yl)-[2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone

C44H63N3O2 — CID 123528413

About (9-hydroxy-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-3a-yl)-[2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone

(9-hydroxy-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-3a-yl)-[2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 123528413) has the molecular formula C44H63N3O2 and a molecular weight of 666.01 g/mol. Its IUPAC name is (9-hydroxy-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-3a-yl)-[2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (9-hydroxy-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-3a-yl)-[2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone
• PubChem CID: 123528413
• Molecular Formula: C44H63N3O2
• Molecular Weight: 666.01 g/mol
• Exact Mass: 665.49
• IUPAC Name: (9-hydroxy-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-3a-yl)-[2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone
• SMILES: C=C(C)C1CCC2(C(=O)N3CCCC3c3ncc(-c4ccc(C)cc4)[nH]3)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C44H63N3O2/c1-27(2)30-17-22-44(39(49)47-25-9-10-33(47)38-45-26-32(46-38)29-13-11-28(3)12-14-29)24-23-42(7)31(37(30)44)15-16-35-41(6)20-19-36(48)40(4,5)34(41)18-21-43(35,42)8/h11-14,26,30-31,33-37,48H,1,9-10,15-25H2,2-8H3,(H,45,46)
• InChIKey: KSOMGGIBWXAKPG-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 69.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.01
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9-hydroxy-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-3a-yl)-[2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone?

The IUPAC name of (9-hydroxy-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-3a-yl)-[2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone (CID 123528413) is (9-hydroxy-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-3a-yl)-[2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (9-hydroxy-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-3a-yl)-[2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone?

The canonical SMILES for (9-hydroxy-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-3a-yl)-[2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone is C=C(C)C1CCC2(C(=O)N3CCCC3c3ncc(-c4ccc(C)cc4)[nH]3)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12.

What is the InChIKey of (9-hydroxy-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-3a-yl)-[2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone?

The InChIKey is KSOMGGIBWXAKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H63N3O2/c1-27(2)30-17-22-44(39(49)47-25-9-10-33(47)38-45-26-32(46-38)29-13-11-28(3)12-14-29)24-23-42(7)31(37(30)44)15-16-35-41(6)20-19-36(48)40(4,5)34(41)18-21-43(35,42)8/h11-14,26,30-31,33-37,48H,1,9-10,15-25H2,2-8H3,(H,45,46).

What are the key properties of (9-hydroxy-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-3a-yl)-[2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone?

(9-hydroxy-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-3a-yl)-[2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 666.01 g/mol, XLogP of 10.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (9-hydroxy-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-3a-yl)-[2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 123528413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).