methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3-[3-(3-aminopropylamino)propylamino]-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

C40H66N4O4 — CID 170364916

About methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3-[3-(3-aminopropylamino)propylamino]-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,8R,9S,10S,13R,14S,17R)-3-[3-(3-aminopropylamino)propylamino]-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 170364916) has the molecular formula C40H66N4O4 and a molecular weight of 666.99 g/mol. Its IUPAC name is methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3-[3-(3-aminopropylamino)propylamino]-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,8R,9S,10S,13R,14S,17R)-3-[3-(3-aminopropylamino)propylamino]-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: 170364916
• Molecular Formula: C40H66N4O4
• Molecular Weight: 666.99 g/mol
• Exact Mass: 666.51
• IUPAC Name: methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3-[3-(3-aminopropylamino)propylamino]-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)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](NCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C40H66N4O4/c1-27(12-15-36(46)44-34(38(47)48-4)24-28-10-6-5-7-11-28)31-13-14-32-37-33(17-19-40(31,32)3)39(2)18-16-30(25-29(39)26-35(37)45)43-23-9-22-42-21-8-20-41/h5-7,10-11,27,29-35,37,42-43,45H,8-9,12-26,41H2,1-4H3,(H,44,46)/t27-,29+,30+,31-,32+,33+,34+,35-,37+,39+,40-/m1/s1
• InChIKey: AXANDIVGOJZTKV-HKTYVPHPSA-N
• XLogP: 5.22
• TPSA: 125.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.99
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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,8R,9S,10S,13R,14S,17R)-3-[3-(3-aminopropylamino)propylamino]-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,8R,9S,10S,13R,14S,17R)-3-[3-(3-aminopropylamino)propylamino]-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 170364916) is methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3-[3-(3-aminopropylamino)propylamino]-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,8R,9S,10S,13R,14S,17R)-3-[3-(3-aminopropylamino)propylamino]-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,8R,9S,10S,13R,14S,17R)-3-[3-(3-aminopropylamino)propylamino]-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)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](NCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3-[3-(3-aminopropylamino)propylamino]-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 AXANDIVGOJZTKV-HKTYVPHPSA-N. The full InChI is InChI=1S/C40H66N4O4/c1-27(12-15-36(46)44-34(38(47)48-4)24-28-10-6-5-7-11-28)31-13-14-32-37-33(17-19-40(31,32)3)39(2)18-16-30(25-29(39)26-35(37)45)43-23-9-22-42-21-8-20-41/h5-7,10-11,27,29-35,37,42-43,45H,8-9,12-26,41H2,1-4H3,(H,44,46)/t27-,29+,30+,31-,32+,33+,34+,35-,37+,39+,40-/m1/s1.

What are the key properties of methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3-[3-(3-aminopropylamino)propylamino]-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,8R,9S,10S,13R,14S,17R)-3-[3-(3-aminopropylamino)propylamino]-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 666.99 g/mol, XLogP of 5.22, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3-[3-(3-aminopropylamino)propylamino]-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 170364916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).