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

C39H73N5O4 — CID 169258798

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

methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3-[3-[3-(3-aminopropylamino)propylamino]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-methylbutanoate (PubChem CID 169258798) has the molecular formula C39H73N5O4 and a molecular weight of 676.04 g/mol. Its IUPAC name is methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3-[3-[3-(3-aminopropylamino)propylamino]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-methylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3-[3-[3-(3-aminopropylamino)propylamino]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-methylbutanoate
• PubChem CID: 169258798
• Molecular Formula: C39H73N5O4
• Molecular Weight: 676.04 g/mol
• Exact Mass: 675.57
• IUPAC Name: methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3-[3-[3-(3-aminopropylamino)propylamino]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-methylbutanoate
• SMILES: COC(=O)[C@@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](NCCCNCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
• InChI: InChI=1S/C39H73N5O4/c1-26(2)36(37(47)48-6)44-34(46)13-10-27(3)30-11-12-31-35-32(15-17-39(30,31)5)38(4)16-14-29(24-28(38)25-33(35)45)43-23-9-22-42-21-8-20-41-19-7-18-40/h26-33,35-36,41-43,45H,7-25,40H2,1-6H3,(H,44,46)/t27-,28+,29+,30-,31+,32+,33-,35+,36+,38+,39-/m1/s1
• InChIKey: JBPQLMPAVQCFSX-MYVPZLFKSA-N
• XLogP: 4.61
• TPSA: 137.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.04
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-(3-aminopropylamino)propylamino]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-methylbutanoate?

The IUPAC name of methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3-[3-[3-(3-aminopropylamino)propylamino]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-methylbutanoate (CID 169258798) is methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3-[3-[3-(3-aminopropylamino)propylamino]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-methylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3-[3-[3-(3-aminopropylamino)propylamino]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-methylbutanoate?

The canonical SMILES for methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3-[3-[3-(3-aminopropylamino)propylamino]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-methylbutanoate is COC(=O)[C@@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](NCCCNCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3-[3-[3-(3-aminopropylamino)propylamino]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-methylbutanoate?

The InChIKey is JBPQLMPAVQCFSX-MYVPZLFKSA-N. The full InChI is InChI=1S/C39H73N5O4/c1-26(2)36(37(47)48-6)44-34(46)13-10-27(3)30-11-12-31-35-32(15-17-39(30,31)5)38(4)16-14-29(24-28(38)25-33(35)45)43-23-9-22-42-21-8-20-41-19-7-18-40/h26-33,35-36,41-43,45H,7-25,40H2,1-6H3,(H,44,46)/t27-,28+,29+,30-,31+,32+,33-,35+,36+,38+,39-/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-(3-aminopropylamino)propylamino]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-methylbutanoate?

methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3-[3-[3-(3-aminopropylamino)propylamino]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-methylbutanoate has a molecular weight of 676.04 g/mol, XLogP of 4.61, 19 rotatable bonds, 6 hydrogen bond donors, and 8 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-(3-aminopropylamino)propylamino]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-methylbutanoate is sourced from PubChem (CID 169258798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).