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

C38H71N5O4 — CID 169258890

About methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3-[3-[2-(3-aminopropylamino)ethylamino]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-[2-(3-aminopropylamino)ethylamino]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 169258890) has the molecular formula C38H71N5O4 and a molecular weight of 662.02 g/mol. Its IUPAC name is methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3-[3-[2-(3-aminopropylamino)ethylamino]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-[2-(3-aminopropylamino)ethylamino]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: 169258890
• Molecular Formula: C38H71N5O4
• Molecular Weight: 662.02 g/mol
• Exact Mass: 661.55
• IUPAC Name: methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3-[3-[2-(3-aminopropylamino)ethylamino]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](NCCCNCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
• InChI: InChI=1S/C38H71N5O4/c1-25(2)35(36(46)47-6)43-33(45)12-9-26(3)29-10-11-30-34-31(14-16-38(29,30)5)37(4)15-13-28(23-27(37)24-32(34)44)42-20-8-19-41-22-21-40-18-7-17-39/h25-32,34-35,40-42,44H,7-24,39H2,1-6H3,(H,43,45)/t26-,27+,28+,29-,30+,31+,32-,34+,35+,37+,38-/m1/s1
• InChIKey: DXTLNHASWXDZEC-SUSUIWOQSA-N
• XLogP: 4.22
• TPSA: 137.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.02
LogP ≤ 5	4.22
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-[2-(3-aminopropylamino)ethylamino]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-[2-(3-aminopropylamino)ethylamino]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 169258890) is methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3-[3-[2-(3-aminopropylamino)ethylamino]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-[2-(3-aminopropylamino)ethylamino]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-[2-(3-aminopropylamino)ethylamino]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](NCCCNCCNCCCN)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-[2-(3-aminopropylamino)ethylamino]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 DXTLNHASWXDZEC-SUSUIWOQSA-N. The full InChI is InChI=1S/C38H71N5O4/c1-25(2)35(36(46)47-6)43-33(45)12-9-26(3)29-10-11-30-34-31(14-16-38(29,30)5)37(4)15-13-28(23-27(37)24-32(34)44)42-20-8-19-41-22-21-40-18-7-17-39/h25-32,34-35,40-42,44H,7-24,39H2,1-6H3,(H,43,45)/t26-,27+,28+,29-,30+,31+,32-,34+,35+,37+,38-/m1/s1.

What are the key properties of methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3-[3-[2-(3-aminopropylamino)ethylamino]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-[2-(3-aminopropylamino)ethylamino]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 662.02 g/mol, XLogP of 4.22, 18 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-[2-(3-aminopropylamino)ethylamino]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 169258890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).