carboxymethyl-[[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-[3-methylbutyl-[2-[[2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]methylidene]azanium

C72H120N7O17+ — CID 58777183

About carboxymethyl-[[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-[3-methylbutyl-[2-[[2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]methylidene]azanium

carboxymethyl-[[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-[3-methylbutyl-[2-[[2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]methylidene]azanium (PubChem CID 58777183) has the molecular formula C72H120N7O17+ and a molecular weight of 1355.78 g/mol. Its IUPAC name is carboxymethyl-[[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-[3-methylbutyl-[2-[[2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]methylidene]azanium.

Molecular Properties

• Compound Name: carboxymethyl-[[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-[3-methylbutyl-[2-[[2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]methylidene]azanium
• PubChem CID: 58777183
• Molecular Formula: C72H120N7O17+
• Molecular Weight: 1355.78 g/mol
• Exact Mass: 1354.87
• IUPAC Name: carboxymethyl-[[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-[3-methylbutyl-[2-[[2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]methylidene]azanium
• SMILES: CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(CCCN/C(=[NH+]/CC(=O)O)N(CCC(C)C)C(=O)C(Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)c2ccc(CC(C)C)cc2)C(C)C(O)C1(C)O
• InChI: InChI=1S/C72H119N7O17/c1-19-56-72(15,90)62(84)49(11)78(41-44(6)37-70(13,89)64(96-68-60(83)55(77(16)17)35-45(7)92-68)47(9)61(48(10)67(88)94-56)95-59-38-71(14,91-18)63(85)50(12)93-59)32-23-31-73-69(75-40-58(81)82)79(33-30-42(2)3)66(87)54(36-51-24-21-20-22-25-51)76-57(80)39-74-65(86)46(8)53-28-26-52(27-29-53)34-43(4)5/h20-22,24-29,42-50,54-56,59-64,68,83-85,89-90H,19,23,30-41H2,1-18H3,(H,73,75)(H,74,86)(H,76,80)(H,81,82)/p+1/t44?,45?,46-,47?,48?,49?,50?,54?,55?,56?,59?,60?,61?,62?,63?,64?,68?,70?,71?,72?/m1/s1
• InChIKey: HPJQVXMINVXFHT-RACXKDCESA-O
• XLogP: 3.49
• TPSA: 321.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1355.78
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-[[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-[3-methylbutyl-[2-[[2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]methylidene]azanium?

The IUPAC name of carboxymethyl-[[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-[3-methylbutyl-[2-[[2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]methylidene]azanium (CID 58777183) is carboxymethyl-[[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-[3-methylbutyl-[2-[[2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]methylidene]azanium.

What is the SMILES notation for carboxymethyl-[[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-[3-methylbutyl-[2-[[2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]methylidene]azanium?

The canonical SMILES for carboxymethyl-[[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-[3-methylbutyl-[2-[[2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]methylidene]azanium is CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(CCCN/C(=[NH+]/CC(=O)O)N(CCC(C)C)C(=O)C(Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)c2ccc(CC(C)C)cc2)C(C)C(O)C1(C)O.

What is the InChIKey of carboxymethyl-[[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-[3-methylbutyl-[2-[[2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]methylidene]azanium?

The InChIKey is HPJQVXMINVXFHT-RACXKDCESA-O. The full InChI is InChI=1S/C72H119N7O17/c1-19-56-72(15,90)62(84)49(11)78(41-44(6)37-70(13,89)64(96-68-60(83)55(77(16)17)35-45(7)92-68)47(9)61(48(10)67(88)94-56)95-59-38-71(14,91-18)63(85)50(12)93-59)32-23-31-73-69(75-40-58(81)82)79(33-30-42(2)3)66(87)54(36-51-24-21-20-22-25-51)76-57(80)39-74-65(86)46(8)53-28-26-52(27-29-53)34-43(4)5/h20-22,24-29,42-50,54-56,59-64,68,83-85,89-90H,19,23,30-41H2,1-18H3,(H,73,75)(H,74,86)(H,76,80)(H,81,82)/p+1/t44?,45?,46-,47?,48?,49?,50?,54?,55?,56?,59?,60?,61?,62?,63?,64?,68?,70?,71?,72?/m1/s1.

What are the key properties of carboxymethyl-[[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-[3-methylbutyl-[2-[[2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]methylidene]azanium?

carboxymethyl-[[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-[3-methylbutyl-[2-[[2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]methylidene]azanium has a molecular weight of 1355.78 g/mol, XLogP of 3.49, 26 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for carboxymethyl-[[3-[11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propylamino]-[3-methylbutyl-[2-[[2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]methylidene]azanium is sourced from PubChem (CID 58777183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).