N-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propyl]-7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]heptanamide

C44H73N3O11 — CID 162476469

About N-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propyl]-7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]heptanamide

N-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propyl]-7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]heptanamide (PubChem CID 162476469) has the molecular formula C44H73N3O11 and a molecular weight of 820.08 g/mol. Its IUPAC name is N-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propyl]-7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]heptanamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propyl]-7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]heptanamide
• PubChem CID: 162476469
• Molecular Formula: C44H73N3O11
• Molecular Weight: 820.08 g/mol
• Exact Mass: 819.52
• IUPAC Name: N-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propyl]-7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]heptanamide
• SMILES: CC(=O)NCCCOCCOCCOCCCNC(=O)CCCCCCNC(=O)CO[C@H]1CC[C@@]2(C)C(CCC3C2C[C@@H](O)[C@]2(C)[C@@H](C4=CC(=O)OC4)CC[C@]32O)C1
• InChI: InChI=1S/C44H73N3O11/c1-31(48)45-18-8-20-54-22-24-56-25-23-55-21-9-19-46-39(50)10-6-4-5-7-17-47-40(51)30-57-34-13-15-42(2)33(27-34)11-12-36-37(42)28-38(49)43(3)35(14-16-44(36,43)53)32-26-41(52)58-29-32/h26,33-38,49,53H,4-25,27-30H2,1-3H3,(H,45,48)(H,46,50)(H,47,51)/t33?,34-,35+,36?,37?,38+,42-,43-,44-/m0/s1
• InChIKey: JEVCAJCWGGEOQW-XPRWQOITSA-N
• XLogP: 3.75
• TPSA: 190.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.08
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propyl]-7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]heptanamide?

The IUPAC name of N-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propyl]-7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]heptanamide (CID 162476469) is N-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propyl]-7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]heptanamide.

What is the SMILES notation for N-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propyl]-7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]heptanamide?

The canonical SMILES for N-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propyl]-7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]heptanamide is CC(=O)NCCCOCCOCCOCCCNC(=O)CCCCCCNC(=O)CO[C@H]1CC[C@@]2(C)C(CCC3C2C[C@@H](O)[C@]2(C)[C@@H](C4=CC(=O)OC4)CC[C@]32O)C1.

What is the InChIKey of N-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propyl]-7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]heptanamide?

The InChIKey is JEVCAJCWGGEOQW-XPRWQOITSA-N. The full InChI is InChI=1S/C44H73N3O11/c1-31(48)45-18-8-20-54-22-24-56-25-23-55-21-9-19-46-39(50)10-6-4-5-7-17-47-40(51)30-57-34-13-15-42(2)33(27-34)11-12-36-37(42)28-38(49)43(3)35(14-16-44(36,43)53)32-26-41(52)58-29-32/h26,33-38,49,53H,4-25,27-30H2,1-3H3,(H,45,48)(H,46,50)(H,47,51)/t33?,34-,35+,36?,37?,38+,42-,43-,44-/m0/s1.

What are the key properties of N-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propyl]-7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]heptanamide?

N-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propyl]-7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]heptanamide has a molecular weight of 820.08 g/mol, XLogP of 3.75, 25 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propyl]-7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]heptanamide is sourced from PubChem (CID 162476469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).