3-[9-(4-acetylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea

C45H67N3O2 — CID 123986022

About 3-[9-(4-acetylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea

3-[9-(4-acetylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 123986022) has the molecular formula C45H67N3O2 and a molecular weight of 682.05 g/mol. Its IUPAC name is 3-[9-(4-acetylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

• Compound Name: 3-[9-(4-acetylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea
• PubChem CID: 123986022
• Molecular Formula: C45H67N3O2
• Molecular Weight: 682.05 g/mol
• Exact Mass: 681.52
• IUPAC Name: 3-[9-(4-acetylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea
• SMILES: C=C(C)C1CCC2(NC(=O)N(C)CCN3CCCC3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(C)=O)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C45H67N3O2/c1-30(2)34-18-23-45(46-40(50)47(9)28-29-48-26-10-11-27-48)25-24-43(7)36(39(34)45)16-17-38-42(6)21-19-35(33-14-12-32(13-15-33)31(3)49)41(4,5)37(42)20-22-44(38,43)8/h12-15,19,34,36-39H,1,10-11,16-18,20-29H2,2-9H3,(H,46,50)
• InChIKey: JRUSCMTXMQGJJT-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.05
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	1
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 3-[9-(4-acetylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea?

The IUPAC name of 3-[9-(4-acetylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea (CID 123986022) is 3-[9-(4-acetylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea.

What is the SMILES notation for 3-[9-(4-acetylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea?

The canonical SMILES for 3-[9-(4-acetylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea is C=C(C)C1CCC2(NC(=O)N(C)CCN3CCCC3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(C)=O)cc6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 3-[9-(4-acetylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea?

The InChIKey is JRUSCMTXMQGJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H67N3O2/c1-30(2)34-18-23-45(46-40(50)47(9)28-29-48-26-10-11-27-48)25-24-43(7)36(39(34)45)16-17-38-42(6)21-19-35(33-14-12-32(13-15-33)31(3)49)41(4,5)37(42)20-22-44(38,43)8/h12-15,19,34,36-39H,1,10-11,16-18,20-29H2,2-9H3,(H,46,50).

What are the key properties of 3-[9-(4-acetylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea?

3-[9-(4-acetylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 682.05 g/mol, XLogP of 10.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(4-acetylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 123986022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).