3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-(pyridine-2-carbonylamino)propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine

C48H72N4O6 — CID 145344944

About 3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-(pyridine-2-carbonylamino)propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine

3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-(pyridine-2-carbonylamino)propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine (PubChem CID 145344944) has the molecular formula C48H72N4O6 and a molecular weight of 801.13 g/mol. Its IUPAC name is 3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-(pyridine-2-carbonylamino)propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine.

Molecular Properties

• Compound Name: 3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-(pyridine-2-carbonylamino)propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine
• PubChem CID: 145344944
• Molecular Formula: C48H72N4O6
• Molecular Weight: 801.13 g/mol
• Exact Mass: 800.55
• IUPAC Name: 3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-(pyridine-2-carbonylamino)propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine
• SMILES: CC(C)C1=C2C3CCC4C(C)(CCC5C(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC54C)C3CCC2(CC(=O)NCC(C)(C)NC(=O)c2ccccn2)CC1=O.CN
• InChI: InChI=1S/C47H67N3O6.CH5N/c1-26(2)40-37(52)23-47(24-39(53)49-25-44(5,6)50-42(54)35-11-9-10-20-48-35)19-16-34-30(41(40)47)12-13-38-45(7)17-14-29(27(3)33(45)15-18-46(34,38)8)21-36(51)31-22-32(28(31)4)43(55)56;1-2/h9-11,20,26-34,38H,12-19,21-25H2,1-8H3,(H,49,53)(H,50,54)(H,55,56);2H2,1H3
• InChIKey: KPCFEXAFYHBLHE-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 168.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.13
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-(pyridine-2-carbonylamino)propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine?

The IUPAC name of 3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-(pyridine-2-carbonylamino)propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine (CID 145344944) is 3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-(pyridine-2-carbonylamino)propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine.

What is the SMILES notation for 3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-(pyridine-2-carbonylamino)propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine?

The canonical SMILES for 3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-(pyridine-2-carbonylamino)propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine is CC(C)C1=C2C3CCC4C(C)(CCC5C(C)C(CC(=O)C6CC(C(=O)O)C6C)CCC54C)C3CCC2(CC(=O)NCC(C)(C)NC(=O)c2ccccn2)CC1=O.CN.

What is the InChIKey of 3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-(pyridine-2-carbonylamino)propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine?

The InChIKey is KPCFEXAFYHBLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H67N3O6.CH5N/c1-26(2)40-37(52)23-47(24-39(53)49-25-44(5,6)50-42(54)35-11-9-10-20-48-35)19-16-34-30(41(40)47)12-13-38-45(7)17-14-29(27(3)33(45)15-18-46(34,38)8)21-36(51)31-22-32(28(31)4)43(55)56;1-2/h9-11,20,26-34,38H,12-19,21-25H2,1-8H3,(H,49,53)(H,50,54)(H,55,56);2H2,1H3.

What are the key properties of 3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-(pyridine-2-carbonylamino)propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine?

3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-(pyridine-2-carbonylamino)propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine has a molecular weight of 801.13 g/mol, XLogP of 7.80, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5b,8,11a-trimethyl-3a-[2-[[2-methyl-2-(pyridine-2-carbonylamino)propyl]amino]-2-oxoethyl]-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl]acetyl]-2-methylcyclobutane-1-carboxylic acid;methanamine is sourced from PubChem (CID 145344944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).