3-[2-[3a-[2-[[2,3-dihydroxy-2-(methylamino)butanoyl]amino]ethyl]-8,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid

C42H66N2O7 — CID 145344442

About 3-[2-[3a-[2-[[2,3-dihydroxy-2-(methylamino)butanoyl]amino]ethyl]-8,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid

3-[2-[3a-[2-[[2,3-dihydroxy-2-(methylamino)butanoyl]amino]ethyl]-8,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid (PubChem CID 145344442) has the molecular formula C42H66N2O7 and a molecular weight of 711.00 g/mol. Its IUPAC name is 3-[2-[3a-[2-[[2,3-dihydroxy-2-(methylamino)butanoyl]amino]ethyl]-8,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[3a-[2-[[2,3-dihydroxy-2-(methylamino)butanoyl]amino]ethyl]-8,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
• PubChem CID: 145344442
• Molecular Formula: C42H66N2O7
• Molecular Weight: 711.00 g/mol
• Exact Mass: 710.49
• IUPAC Name: 3-[2-[3a-[2-[[2,3-dihydroxy-2-(methylamino)butanoyl]amino]ethyl]-8,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid
• SMILES: CNC(O)(C(=O)NCCC12CCC3C(CCC4C3CCC3C(C)(C)C(CC(=O)C5CC(C(=O)O)C5C)CCC43C)C1=C(C(C)C)C(=O)C2)C(C)O
• InChI: InChI=1S/C42H66N2O7/c1-22(2)35-33(47)21-41(17-18-44-38(50)42(51,43-8)24(4)45)16-14-26-27-10-12-34-39(5,6)25(19-32(46)29-20-30(23(29)3)37(48)49)13-15-40(34,7)31(27)11-9-28(26)36(35)41/h22-31,34,43,45,51H,9-21H2,1-8H3,(H,44,50)(H,48,49)
• InChIKey: RPFQYABPGAQECA-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 153.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.00
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3a-[2-[[2,3-dihydroxy-2-(methylamino)butanoyl]amino]ethyl]-8,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[2-[3a-[2-[[2,3-dihydroxy-2-(methylamino)butanoyl]amino]ethyl]-8,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid (CID 145344442) is 3-[2-[3a-[2-[[2,3-dihydroxy-2-(methylamino)butanoyl]amino]ethyl]-8,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[2-[3a-[2-[[2,3-dihydroxy-2-(methylamino)butanoyl]amino]ethyl]-8,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[2-[3a-[2-[[2,3-dihydroxy-2-(methylamino)butanoyl]amino]ethyl]-8,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid is CNC(O)(C(=O)NCCC12CCC3C(CCC4C3CCC3C(C)(C)C(CC(=O)C5CC(C(=O)O)C5C)CCC43C)C1=C(C(C)C)C(=O)C2)C(C)O.

What is the InChIKey of 3-[2-[3a-[2-[[2,3-dihydroxy-2-(methylamino)butanoyl]amino]ethyl]-8,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?

The InChIKey is RPFQYABPGAQECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66N2O7/c1-22(2)35-33(47)21-41(17-18-44-38(50)42(51,43-8)24(4)45)16-14-26-27-10-12-34-39(5,6)25(19-32(46)29-20-30(23(29)3)37(48)49)13-15-40(34,7)31(27)11-9-28(26)36(35)41/h22-31,34,43,45,51H,9-21H2,1-8H3,(H,44,50)(H,48,49).

What are the key properties of 3-[2-[3a-[2-[[2,3-dihydroxy-2-(methylamino)butanoyl]amino]ethyl]-8,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid?

3-[2-[3a-[2-[[2,3-dihydroxy-2-(methylamino)butanoyl]amino]ethyl]-8,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid has a molecular weight of 711.00 g/mol, XLogP of 5.91, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3a-[2-[[2,3-dihydroxy-2-(methylamino)butanoyl]amino]ethyl]-8,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 145344442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).