3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-methyl-2-(methylamino)propyl]amino]ethyl]-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-carboxylic acid;6-methylpyridine-3-carbaldehyde

C50H77N3O5 — CID 145344510

About 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-methyl-2-(methylamino)propyl]amino]ethyl]-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-carboxylic acid;6-methylpyridine-3-carbaldehyde

3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-methyl-2-(methylamino)propyl]amino]ethyl]-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-carboxylic acid;6-methylpyridine-3-carbaldehyde (PubChem CID 145344510) has the molecular formula C50H77N3O5 and a molecular weight of 800.18 g/mol. Its IUPAC name is 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-methyl-2-(methylamino)propyl]amino]ethyl]-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-carboxylic acid;6-methylpyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-methyl-2-(methylamino)propyl]amino]ethyl]-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-carboxylic acid;6-methylpyridine-3-carbaldehyde
• PubChem CID: 145344510
• Molecular Formula: C50H77N3O5
• Molecular Weight: 800.18 g/mol
• Exact Mass: 799.59
• IUPAC Name: 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-methyl-2-(methylamino)propyl]amino]ethyl]-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-carboxylic acid;6-methylpyridine-3-carbaldehyde
• SMILES: CNC(C)(C)CNCCC12CCC3C(CCC4C3(C)CCC3C(C)(C)C(CC(=O)C5CC(C(=O)O)C5C)CCC34C)C1=C(C(C)C)C(=O)C2.Cc1ccc(C=O)cn1
• InChI: InChI=1S/C43H70N2O4.C7H7NO/c1-25(2)36-33(47)23-43(19-20-45-24-39(4,5)44-10)18-14-31-28(37(36)43)11-12-35-41(31,8)17-15-34-40(6,7)27(13-16-42(34,35)9)21-32(46)29-22-30(26(29)3)38(48)49;1-6-2-3-7(5-9)4-8-6/h25-31,34-35,44-45H,11-24H2,1-10H3,(H,48,49);2-5H,1H3
• InChIKey: QCENMUWLSCMPDO-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 125.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.18
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-methyl-2-(methylamino)propyl]amino]ethyl]-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-carboxylic acid;6-methylpyridine-3-carbaldehyde?

The IUPAC name of 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-methyl-2-(methylamino)propyl]amino]ethyl]-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-carboxylic acid;6-methylpyridine-3-carbaldehyde (CID 145344510) is 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-methyl-2-(methylamino)propyl]amino]ethyl]-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-carboxylic acid;6-methylpyridine-3-carbaldehyde.

What is the SMILES notation for 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-methyl-2-(methylamino)propyl]amino]ethyl]-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-carboxylic acid;6-methylpyridine-3-carbaldehyde?

The canonical SMILES for 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-methyl-2-(methylamino)propyl]amino]ethyl]-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-carboxylic acid;6-methylpyridine-3-carbaldehyde is CNC(C)(C)CNCCC12CCC3C(CCC4C3(C)CCC3C(C)(C)C(CC(=O)C5CC(C(=O)O)C5C)CCC34C)C1=C(C(C)C)C(=O)C2.Cc1ccc(C=O)cn1.

What is the InChIKey of 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-methyl-2-(methylamino)propyl]amino]ethyl]-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-carboxylic acid;6-methylpyridine-3-carbaldehyde?

The InChIKey is QCENMUWLSCMPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H70N2O4.C7H7NO/c1-25(2)36-33(47)23-43(19-20-45-24-39(4,5)44-10)18-14-31-28(37(36)43)11-12-35-41(31,8)17-15-34-40(6,7)27(13-16-42(34,35)9)21-32(46)29-22-30(26(29)3)38(48)49;1-6-2-3-7(5-9)4-8-6/h25-31,34-35,44-45H,11-24H2,1-10H3,(H,48,49);2-5H,1H3.

What are the key properties of 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-methyl-2-(methylamino)propyl]amino]ethyl]-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-carboxylic acid;6-methylpyridine-3-carbaldehyde?

3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-methyl-2-(methylamino)propyl]amino]ethyl]-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-carboxylic acid;6-methylpyridine-3-carbaldehyde has a molecular weight of 800.18 g/mol, XLogP of 9.69, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5b,8,8,11a-tetramethyl-3a-[2-[[2-methyl-2-(methylamino)propyl]amino]ethyl]-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-carboxylic acid;6-methylpyridine-3-carbaldehyde is sourced from PubChem (CID 145344510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).