methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-7,12-dihydroxy-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

C39H73N5O5 — CID 169258807

About methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-7,12-dihydroxy-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,12S,13R,14S,17R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-7,12-dihydroxy-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 169258807) has the molecular formula C39H73N5O5 and a molecular weight of 692.04 g/mol. Its IUPAC name is methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-7,12-dihydroxy-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,12S,13R,14S,17R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-7,12-dihydroxy-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: 169258807
• Molecular Formula: C39H73N5O5
• Molecular Weight: 692.04 g/mol
• Exact Mass: 691.56
• IUPAC Name: methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-7,12-dihydroxy-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](NCCCN(CCCN)CCCN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(C)C
• InChI: InChI=1S/C39H73N5O5/c1-25(2)36(37(48)49-6)43-34(47)13-10-26(3)29-11-12-30-35-31(24-33(46)39(29,30)5)38(4)15-14-28(22-27(38)23-32(35)45)42-18-9-21-44(19-7-16-40)20-8-17-41/h25-33,35-36,42,45-46H,7-24,40-41H2,1-6H3,(H,43,47)/t26-,27+,28+,29-,30+,31+,32-,33+,35+,36+,38+,39-/m1/s1
• InChIKey: FJSFRURHYWOJOT-RKKWYUPRSA-N
• XLogP: 3.66
• TPSA: 163.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.04
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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,12S,13R,14S,17R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-7,12-dihydroxy-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,12S,13R,14S,17R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-7,12-dihydroxy-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 169258807) is methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-7,12-dihydroxy-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,12S,13R,14S,17R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-7,12-dihydroxy-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,12S,13R,14S,17R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-7,12-dihydroxy-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](NCCCN(CCCN)CCCN)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-7,12-dihydroxy-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 FJSFRURHYWOJOT-RKKWYUPRSA-N. The full InChI is InChI=1S/C39H73N5O5/c1-25(2)36(37(48)49-6)43-34(47)13-10-26(3)29-11-12-30-35-31(24-33(46)39(29,30)5)38(4)15-14-28(22-27(38)23-32(35)45)42-18-9-21-44(19-7-16-40)20-8-17-41/h25-33,35-36,42,45-46H,7-24,40-41H2,1-6H3,(H,43,47)/t26-,27+,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,12S,13R,14S,17R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-7,12-dihydroxy-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,12S,13R,14S,17R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-7,12-dihydroxy-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 692.04 g/mol, XLogP of 3.66, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[3-[bis(3-aminopropyl)amino]propylamino]-7,12-dihydroxy-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 169258807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).