3-[2-[3a-(2-aminoethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carbaldehyde

C38H59NO3 — CID 130200048

About 3-[2-[3a-(2-aminoethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carbaldehyde

3-[2-[3a-(2-aminoethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carbaldehyde (PubChem CID 130200048) has the molecular formula C38H59NO3 and a molecular weight of 577.89 g/mol. Its IUPAC name is 3-[2-[3a-(2-aminoethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carbaldehyde.

Molecular Properties

• Compound Name: 3-[2-[3a-(2-aminoethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carbaldehyde
• PubChem CID: 130200048
• Molecular Formula: C38H59NO3
• Molecular Weight: 577.89 g/mol
• Exact Mass: 577.45
• IUPAC Name: 3-[2-[3a-(2-aminoethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carbaldehyde
• SMILES: CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(CC(=O)C6CC(C=O)C6C)CCC54C)C3CCC2(CCN)CC1=O
• InChI: InChI=1S/C38H59NO3/c1-22(2)33-30(42)20-38(16-17-39)15-11-28-26(34(33)38)8-9-32-36(28,6)14-12-31-35(4,5)25(10-13-37(31,32)7)19-29(41)27-18-24(21-40)23(27)3/h21-28,31-32H,8-20,39H2,1-7H3
• InChIKey: FQXAJDVPFTWAQW-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 77.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.89
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3a-(2-aminoethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carbaldehyde?

The IUPAC name of 3-[2-[3a-(2-aminoethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carbaldehyde (CID 130200048) is 3-[2-[3a-(2-aminoethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carbaldehyde.

What is the SMILES notation for 3-[2-[3a-(2-aminoethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carbaldehyde?

The canonical SMILES for 3-[2-[3a-(2-aminoethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carbaldehyde is CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(CC(=O)C6CC(C=O)C6C)CCC54C)C3CCC2(CCN)CC1=O.

What is the InChIKey of 3-[2-[3a-(2-aminoethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carbaldehyde?

The InChIKey is FQXAJDVPFTWAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59NO3/c1-22(2)33-30(42)20-38(16-17-39)15-11-28-26(34(33)38)8-9-32-36(28,6)14-12-31-35(4,5)25(10-13-37(31,32)7)19-29(41)27-18-24(21-40)23(27)3/h21-28,31-32H,8-20,39H2,1-7H3.

What are the key properties of 3-[2-[3a-(2-aminoethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carbaldehyde?

3-[2-[3a-(2-aminoethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carbaldehyde has a molecular weight of 577.89 g/mol, XLogP of 7.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3a-(2-aminoethyl)-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carbaldehyde is sourced from PubChem (CID 130200048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).