N-[(2S,3R,4S,6R)-2-[[(1S,3R,4R,8S,9R,12R,13S,14S,15R,16R)-5-[4-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]butyl]-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-iodo-3,8,12,14,16-pentamethyl-2,6,11-trioxo-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecan-15-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide

C62H90Cl2IN5O17 — CID 89117843

About N-[(2S,3R,4S,6R)-2-[[(1S,3R,4R,8S,9R,12R,13S,14S,15R,16R)-5-[4-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]butyl]-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-iodo-3,8,12,14,16-pentamethyl-2,6,11-trioxo-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecan-15-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide

N-[(2S,3R,4S,6R)-2-[[(1S,3R,4R,8S,9R,12R,13S,14S,15R,16R)-5-[4-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]butyl]-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-iodo-3,8,12,14,16-pentamethyl-2,6,11-trioxo-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecan-15-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide (PubChem CID 89117843) has the molecular formula C62H90Cl2IN5O17 and a molecular weight of 1375.23 g/mol. Its IUPAC name is N-[(2S,3R,4S,6R)-2-[[(1S,3R,4R,8S,9R,12R,13S,14S,15R,16R)-5-[4-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]butyl]-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-iodo-3,8,12,14,16-pentamethyl-2,6,11-trioxo-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecan-15-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4S,6R)-2-[[(1S,3R,4R,8S,9R,12R,13S,14S,15R,16R)-5-[4-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]butyl]-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-iodo-3,8,12,14,16-pentamethyl-2,6,11-trioxo-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecan-15-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide
• PubChem CID: 89117843
• Molecular Formula: C62H90Cl2IN5O17
• Molecular Weight: 1375.23 g/mol
• Exact Mass: 1373.48
• IUPAC Name: N-[(2S,3R,4S,6R)-2-[[(1S,3R,4R,8S,9R,12R,13S,14S,15R,16R)-5-[4-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]butyl]-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-iodo-3,8,12,14,16-pentamethyl-2,6,11-trioxo-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecan-15-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide
• SMILES: COc1ccc(N(CCCCN2C(=O)O[C@]3(C)[C@@H](I)OC(=O)[C@H](C)[C@@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C(=O)N5CCOCC5)[C@H]4O)[C@@]4(C)C[C@@H](CO4)C(=O)[C@H](C)[C@@H]23)Cc2c(Cl)cncc2Cl)cc1OC1CCCC1
• InChI: InChI=1S/C62H90Cl2IN5O17/c1-34-26-45(67(9)58(75)68-22-24-79-25-23-68)50(72)56(81-34)85-54-36(3)51(84-48-29-60(6,78-11)53(73)38(5)82-48)37(4)55(74)86-57(65)62(8)52(35(2)49(71)39-28-61(54,7)80-33-39)70(59(76)87-62)21-15-14-20-69(32-42-43(63)30-66-31-44(42)64)40-18-19-46(77-10)47(27-40)83-41-16-12-13-17-41/h18-19,27,30-31,34-39,41,45,48,50-54,56-57,72-73H,12-17,20-26,28-29,32-33H2,1-11H3/t34-,35+,36+,37-,38+,39+,45+,48+,50-,51+,52-,53+,54-,56+,57+,60-,61-,62+/m1/s1
• InChIKey: UIPKAULEVIFHCO-HQLLEASNSA-N
• XLogP: 8.59
• TPSA: 236.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1375.23
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,6R)-2-[[(1S,3R,4R,8S,9R,12R,13S,14S,15R,16R)-5-[4-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]butyl]-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-iodo-3,8,12,14,16-pentamethyl-2,6,11-trioxo-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecan-15-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide?

The IUPAC name of N-[(2S,3R,4S,6R)-2-[[(1S,3R,4R,8S,9R,12R,13S,14S,15R,16R)-5-[4-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]butyl]-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-iodo-3,8,12,14,16-pentamethyl-2,6,11-trioxo-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecan-15-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide (CID 89117843) is N-[(2S,3R,4S,6R)-2-[[(1S,3R,4R,8S,9R,12R,13S,14S,15R,16R)-5-[4-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]butyl]-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-iodo-3,8,12,14,16-pentamethyl-2,6,11-trioxo-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecan-15-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide.

What is the SMILES notation for N-[(2S,3R,4S,6R)-2-[[(1S,3R,4R,8S,9R,12R,13S,14S,15R,16R)-5-[4-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]butyl]-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-iodo-3,8,12,14,16-pentamethyl-2,6,11-trioxo-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecan-15-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide?

The canonical SMILES for N-[(2S,3R,4S,6R)-2-[[(1S,3R,4R,8S,9R,12R,13S,14S,15R,16R)-5-[4-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]butyl]-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-iodo-3,8,12,14,16-pentamethyl-2,6,11-trioxo-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecan-15-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide is COc1ccc(N(CCCCN2C(=O)O[C@]3(C)[C@@H](I)OC(=O)[C@H](C)[C@@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C(=O)N5CCOCC5)[C@H]4O)[C@@]4(C)C[C@@H](CO4)C(=O)[C@H](C)[C@@H]23)Cc2c(Cl)cncc2Cl)cc1OC1CCCC1.

What is the InChIKey of N-[(2S,3R,4S,6R)-2-[[(1S,3R,4R,8S,9R,12R,13S,14S,15R,16R)-5-[4-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]butyl]-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-iodo-3,8,12,14,16-pentamethyl-2,6,11-trioxo-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecan-15-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide?

The InChIKey is UIPKAULEVIFHCO-HQLLEASNSA-N. The full InChI is InChI=1S/C62H90Cl2IN5O17/c1-34-26-45(67(9)58(75)68-22-24-79-25-23-68)50(72)56(81-34)85-54-36(3)51(84-48-29-60(6,78-11)53(73)38(5)82-48)37(4)55(74)86-57(65)62(8)52(35(2)49(71)39-28-61(54,7)80-33-39)70(59(76)87-62)21-15-14-20-69(32-42-43(63)30-66-31-44(42)64)40-18-19-46(77-10)47(27-40)83-41-16-12-13-17-41/h18-19,27,30-31,34-39,41,45,48,50-54,56-57,72-73H,12-17,20-26,28-29,32-33H2,1-11H3/t34-,35+,36+,37-,38+,39+,45+,48+,50-,51+,52-,53+,54-,56+,57+,60-,61-,62+/m1/s1.

What are the key properties of N-[(2S,3R,4S,6R)-2-[[(1S,3R,4R,8S,9R,12R,13S,14S,15R,16R)-5-[4-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]butyl]-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-iodo-3,8,12,14,16-pentamethyl-2,6,11-trioxo-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecan-15-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide?

N-[(2S,3R,4S,6R)-2-[[(1S,3R,4R,8S,9R,12R,13S,14S,15R,16R)-5-[4-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]butyl]-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-iodo-3,8,12,14,16-pentamethyl-2,6,11-trioxo-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecan-15-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide has a molecular weight of 1375.23 g/mol, XLogP of 8.59, 17 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4S,6R)-2-[[(1S,3R,4R,8S,9R,12R,13S,14S,15R,16R)-5-[4-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]butyl]-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-iodo-3,8,12,14,16-pentamethyl-2,6,11-trioxo-7,10,17-trioxa-5-azatricyclo[14.2.1.04,8]nonadecan-15-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide is sourced from PubChem (CID 89117843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).