N-(4-aminobutyl)-4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;butane-1,4-diamine;deuterio(fluoro)methane;methane;4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

C58H109FN4O9 — CID 157269374

About N-(4-aminobutyl)-4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;butane-1,4-diamine;deuterio(fluoro)methane;methane;4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

N-(4-aminobutyl)-4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;butane-1,4-diamine;deuterio(fluoro)methane;methane;4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 157269374) has the molecular formula C58H109FN4O9 and a molecular weight of 1026.53 g/mol. Its IUPAC name is N-(4-aminobutyl)-4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;butane-1,4-diamine;deuterio(fluoro)methane;methane;4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

• Compound Name: N-(4-aminobutyl)-4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;butane-1,4-diamine;deuterio(fluoro)methane;methane;4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• PubChem CID: 157269374
• Molecular Formula: C58H109FN4O9
• Molecular Weight: 1026.53 g/mol
• Exact Mass: 1025.82
• IUPAC Name: N-(4-aminobutyl)-4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;butane-1,4-diamine;deuterio(fluoro)methane;methane;4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• SMILES: C.CC(CCC(=O)NCCCCN)C1CC[C@H]2[C@H]3C(CC(O)C12C)C1(C)CC[C@@H](O)C[C@@H]1C[C@@H]3O.CC(CCC(=O)O)C1CC[C@H]2[C@H]3C(CC(O)C12C)C1(C)CC[C@@H](O)C[C@@H]1C[C@@H]3O.NCCCCN.[2H]CF
• InChI: InChI=1S/C28H50N2O4.C24H40O5.C4H12N2.CH3F.CH4/c1-17(6-9-25(34)30-13-5-4-12-29)20-7-8-21-26-22(16-24(33)28(20,21)3)27(2)11-10-19(31)14-18(27)15-23(26)32;1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;5-3-1-2-4-6;1-2;/h17-24,26,31-33H,4-16,29H2,1-3H3,(H,30,34);13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);1-6H2;1H3;1H4/t17?,18-,19-,20?,21+,22?,23+,24?,26+,27?,28?;13?,14-,15-,16?,17+,18?,19+,20?,22+,23?,24?;;;/m11.../s1/i;;;1D
• InChIKey: AYIZPJZVTSDSDF-DNXCEYJPSA-N
• XLogP: 7.57
• TPSA: 265.84 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1026.53
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;butane-1,4-diamine;deuterio(fluoro)methane;methane;4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The IUPAC name of N-(4-aminobutyl)-4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;butane-1,4-diamine;deuterio(fluoro)methane;methane;4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 157269374) is N-(4-aminobutyl)-4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;butane-1,4-diamine;deuterio(fluoro)methane;methane;4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

What is the SMILES notation for N-(4-aminobutyl)-4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;butane-1,4-diamine;deuterio(fluoro)methane;methane;4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The canonical SMILES for N-(4-aminobutyl)-4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;butane-1,4-diamine;deuterio(fluoro)methane;methane;4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is C.CC(CCC(=O)NCCCCN)C1CC[C@H]2[C@H]3C(CC(O)C12C)C1(C)CC[C@@H](O)C[C@@H]1C[C@@H]3O.CC(CCC(=O)O)C1CC[C@H]2[C@H]3C(CC(O)C12C)C1(C)CC[C@@H](O)C[C@@H]1C[C@@H]3O.NCCCCN.[2H]CF.

What is the InChIKey of N-(4-aminobutyl)-4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;butane-1,4-diamine;deuterio(fluoro)methane;methane;4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The InChIKey is AYIZPJZVTSDSDF-DNXCEYJPSA-N. The full InChI is InChI=1S/C28H50N2O4.C24H40O5.C4H12N2.CH3F.CH4/c1-17(6-9-25(34)30-13-5-4-12-29)20-7-8-21-26-22(16-24(33)28(20,21)3)27(2)11-10-19(31)14-18(27)15-23(26)32;1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;5-3-1-2-4-6;1-2;/h17-24,26,31-33H,4-16,29H2,1-3H3,(H,30,34);13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);1-6H2;1H3;1H4/t17?,18-,19-,20?,21+,22?,23+,24?,26+,27?,28?;13?,14-,15-,16?,17+,18?,19+,20?,22+,23?,24?;;;/m11.../s1/i;;;1D;.

What are the key properties of N-(4-aminobutyl)-4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;butane-1,4-diamine;deuterio(fluoro)methane;methane;4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

N-(4-aminobutyl)-4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;butane-1,4-diamine;deuterio(fluoro)methane;methane;4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 1026.53 g/mol, XLogP of 7.57, 15 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-aminobutyl)-4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;butane-1,4-diamine;deuterio(fluoro)methane;methane;4-[(3R,5R,7S,8R,14S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 157269374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).