carboxymethyl-[[[2-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]-(3-methylbutyl)amino]-[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]methylidene]azanium

C78H118ClN8O19+ — CID 58777195

About carboxymethyl-[[[2-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]-(3-methylbutyl)amino]-[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]methylidene]azanium

carboxymethyl-[[[2-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]-(3-methylbutyl)amino]-[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]methylidene]azanium (PubChem CID 58777195) has the molecular formula C78H118ClN8O19+ and a molecular weight of 1507.29 g/mol. Its IUPAC name is carboxymethyl-[[[2-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]-(3-methylbutyl)amino]-[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]methylidene]azanium.

Molecular Properties

• Compound Name: carboxymethyl-[[[2-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]-(3-methylbutyl)amino]-[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]methylidene]azanium
• PubChem CID: 58777195
• Molecular Formula: C78H118ClN8O19+
• Molecular Weight: 1507.29 g/mol
• Exact Mass: 1505.82
• IUPAC Name: carboxymethyl-[[[2-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]-(3-methylbutyl)amino]-[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]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)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)C(C)C(O)C1(C)O
• InChI: InChI=1S/C78H117ClN8O19/c1-18-61-78(13,99)68(93)50(9)85(43-45(4)39-76(11,98)70(106-74-66(92)60(84(14)15)35-46(5)102-74)47(6)67(48(7)73(97)104-61)105-65-40-77(12,101-17)69(94)51(10)103-65)33-22-32-80-75(82-42-64(90)91)86(34-31-44(2)3)72(96)58(36-52-23-20-19-21-24-52)83-63(89)41-81-62(88)38-56-49(8)87(59-30-29-55(100-16)37-57(56)59)71(95)53-25-27-54(79)28-26-53/h19-21,23-30,37,44-48,50-51,58,60-61,65-70,74,92-94,98-99H,18,22,31-36,38-43H2,1-17H3,(H,80,82)(H,81,88)(H,83,89)(H,90,91)/p+1
• InChIKey: YLSNXBAABURPQN-UHFFFAOYSA-O
• XLogP: 4.35
• TPSA: 353.12 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1507.29
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

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-[[[2-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]-(3-methylbutyl)amino]-[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]methylidene]azanium?

The IUPAC name of carboxymethyl-[[[2-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]-(3-methylbutyl)amino]-[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]methylidene]azanium (CID 58777195) is carboxymethyl-[[[2-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]-(3-methylbutyl)amino]-[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]methylidene]azanium.

What is the SMILES notation for carboxymethyl-[[[2-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]-(3-methylbutyl)amino]-[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]methylidene]azanium?

The canonical SMILES for carboxymethyl-[[[2-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]-(3-methylbutyl)amino]-[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]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)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)C(C)C(O)C1(C)O.

What is the InChIKey of carboxymethyl-[[[2-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]-(3-methylbutyl)amino]-[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]methylidene]azanium?

The InChIKey is YLSNXBAABURPQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C78H117ClN8O19/c1-18-61-78(13,99)68(93)50(9)85(43-45(4)39-76(11,98)70(106-74-66(92)60(84(14)15)35-46(5)102-74)47(6)67(48(7)73(97)104-61)105-65-40-77(12,101-17)69(94)51(10)103-65)33-22-32-80-75(82-42-64(90)91)86(34-31-44(2)3)72(96)58(36-52-23-20-19-21-24-52)83-63(89)41-81-62(88)38-56-49(8)87(59-30-29-55(100-16)37-57(56)59)71(95)53-25-27-54(79)28-26-53/h19-21,23-30,37,44-48,50-51,58,60-61,65-70,74,92-94,98-99H,18,22,31-36,38-43H2,1-17H3,(H,80,82)(H,81,88)(H,83,89)(H,90,91)/p+1.

What are the key properties of carboxymethyl-[[[2-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]-(3-methylbutyl)amino]-[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]methylidene]azanium?

carboxymethyl-[[[2-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]-(3-methylbutyl)amino]-[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]methylidene]azanium has a molecular weight of 1507.29 g/mol, XLogP of 4.35, 26 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for carboxymethyl-[[[2-[[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]-(3-methylbutyl)amino]-[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]methylidene]azanium is sourced from PubChem (CID 58777195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).