2-acetyl-N-[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]benzamide

C67H107N7O18 — CID 10464129

About 2-acetyl-N-[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]benzamide

2-acetyl-N-[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]benzamide (PubChem CID 10464129) has the molecular formula C67H107N7O18 and a molecular weight of 1298.62 g/mol. Its IUPAC name is 2-acetyl-N-[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 2-acetyl-N-[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]benzamide
• PubChem CID: 10464129
• Molecular Formula: C67H107N7O18
• Molecular Weight: 1298.62 g/mol
• Exact Mass: 1297.77
• IUPAC Name: 2-acetyl-N-[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]benzamide
• SMILES: CCC1OC(=O)C(C)C(OC2CC(C)(O)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(CCCNC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)c2ccccc2C(C)=O)C(C)C(O)C1(C)O
• InChI: InChI=1S/C67H107N7O18/c1-16-51-67(13,87)57(79)42(8)74(36-38(4)32-66(12,86)59(92-64-55(78)50(73(14)15)30-39(5)88-64)40(6)56(41(7)63(84)90-51)91-54-33-65(11,85)58(80)44(10)89-54)28-22-27-68-52(76)34-70-61(82)48(29-37(2)3)72-62(83)49(31-45-23-18-17-19-24-45)71-53(77)35-69-60(81)47-26-21-20-25-46(47)43(9)75/h17-21,23-26,37-42,44,48-51,54-59,64,78-80,85-87H,16,22,27-36H2,1-15H3,(H,68,76)(H,69,81)(H,70,82)(H,71,77)(H,72,83)
• InChIKey: NHXAFGNYLMQEHH-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 353.65 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1298.62
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]benzamide?

The IUPAC name of 2-acetyl-N-[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]benzamide (CID 10464129) is 2-acetyl-N-[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]benzamide.

What is the SMILES notation for 2-acetyl-N-[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]benzamide?

The canonical SMILES for 2-acetyl-N-[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]benzamide is CCC1OC(=O)C(C)C(OC2CC(C)(O)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(CCCNC(=O)CNC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)c2ccccc2C(C)=O)C(C)C(O)C1(C)O.

What is the InChIKey of 2-acetyl-N-[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]benzamide?

The InChIKey is NHXAFGNYLMQEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H107N7O18/c1-16-51-67(13,87)57(79)42(8)74(36-38(4)32-66(12,86)59(92-64-55(78)50(73(14)15)30-39(5)88-64)40(6)56(41(7)63(84)90-51)91-54-33-65(11,85)58(80)44(10)89-54)28-22-27-68-52(76)34-70-61(82)48(29-37(2)3)72-62(83)49(31-45-23-18-17-19-24-45)71-53(77)35-69-60(81)47-26-21-20-25-46(47)43(9)75/h17-21,23-26,37-42,44,48-51,54-59,64,78-80,85-87H,16,22,27-36H2,1-15H3,(H,68,76)(H,69,81)(H,70,82)(H,71,77)(H,72,83).

What are the key properties of 2-acetyl-N-[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]benzamide?

2-acetyl-N-[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 1298.62 g/mol, XLogP of 2.13, 24 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-N-[2-[[1-[[1-[[2-[3-[13-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 10464129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).