methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,10S,13R)-3-(4-aminobutylamino)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-phenylpropanoate

C38H61N3O4 — CID 169258821

About methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,10S,13R)-3-(4-aminobutylamino)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,10S,13R)-3-(4-aminobutylamino)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-phenylpropanoate (PubChem CID 169258821) has the molecular formula C38H61N3O4 and a molecular weight of 623.92 g/mol. Its IUPAC name is methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,10S,13R)-3-(4-aminobutylamino)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,10S,13R)-3-(4-aminobutylamino)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-phenylpropanoate
• PubChem CID: 169258821
• Molecular Formula: C38H61N3O4
• Molecular Weight: 623.92 g/mol
• Exact Mass: 623.47
• IUPAC Name: methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,10S,13R)-3-(4-aminobutylamino)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@@H](C)C1CCC2C3C(O)C[C@@H]4C[C@@H](NCCCCN)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C38H61N3O4/c1-25(12-15-34(43)41-32(36(44)45-4)22-26-10-6-5-7-11-26)29-13-14-30-35-31(17-19-38(29,30)3)37(2)18-16-28(40-21-9-8-20-39)23-27(37)24-33(35)42/h5-7,10-11,25,27-33,35,40,42H,8-9,12-24,39H2,1-4H3,(H,41,43)/t25-,27+,28+,29?,30?,31?,32+,33?,35?,37+,38-/m1/s1
• InChIKey: HCFAFMIHCSHGBX-TVGMKFFWSA-N
• XLogP: 5.63
• TPSA: 113.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.92
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,10S,13R)-3-(4-aminobutylamino)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,10S,13R)-3-(4-aminobutylamino)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-phenylpropanoate (CID 169258821) is methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,10S,13R)-3-(4-aminobutylamino)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,10S,13R)-3-(4-aminobutylamino)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,10S,13R)-3-(4-aminobutylamino)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@@H](C)C1CCC2C3C(O)C[C@@H]4C[C@@H](NCCCCN)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,10S,13R)-3-(4-aminobutylamino)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-phenylpropanoate?

The InChIKey is HCFAFMIHCSHGBX-TVGMKFFWSA-N. The full InChI is InChI=1S/C38H61N3O4/c1-25(12-15-34(43)41-32(36(44)45-4)22-26-10-6-5-7-11-26)29-13-14-30-35-31(17-19-38(29,30)3)37(2)18-16-28(40-21-9-8-20-39)23-27(37)24-33(35)42/h5-7,10-11,25,27-33,35,40,42H,8-9,12-24,39H2,1-4H3,(H,41,43)/t25-,27+,28+,29?,30?,31?,32+,33?,35?,37+,38-/m1/s1.

What are the key properties of methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,10S,13R)-3-(4-aminobutylamino)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,10S,13R)-3-(4-aminobutylamino)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-phenylpropanoate has a molecular weight of 623.92 g/mol, XLogP of 5.63, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,10S,13R)-3-(4-aminobutylamino)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 169258821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).