N-[(2S,3R,4S,6R)-2-[[(1S,2R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide

C65H99Cl2N5O17 — CID 90168148

About N-[(2S,3R,4S,6R)-2-[[(1S,2R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide

N-[(2S,3R,4S,6R)-2-[[(1S,2R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide (PubChem CID 90168148) has the molecular formula C65H99Cl2N5O17 and a molecular weight of 1293.43 g/mol. Its IUPAC name is N-[(2S,3R,4S,6R)-2-[[(1S,2R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4S,6R)-2-[[(1S,2R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide
• PubChem CID: 90168148
• Molecular Formula: C65H99Cl2N5O17
• Molecular Weight: 1293.43 g/mol
• Exact Mass: 1291.64
• IUPAC Name: N-[(2S,3R,4S,6R)-2-[[(1S,2R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide
• SMILES: CC[C@H]1OC(=O)C(C)(C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)N3CCOCC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCN(Cc3c(Cl)cncc3Cl)c3ccc(OC)c(OC4CCCC4)c3)C(=O)O[C@]12C
• InChI: InChI=1S/C65H99Cl2N5O17/c1-16-50-65(11)54(72(61(78)89-65)25-19-24-71(36-44-45(66)34-68-35-46(44)67)42-22-23-48(79-13)49(31-42)85-43-20-17-18-21-43)39(4)52(73)37(2)32-64(10,81-15)57(88-58-53(74)47(30-38(3)83-58)69(12)60(77)70-26-28-82-29-27-70)40(5)56(62(7,8)59(76)86-50)87-51-33-63(9,80-14)55(75)41(6)84-51/h22-23,31,34-35,37-41,43,47,50-51,53-58,74-75H,16-21,24-30,32-33,36H2,1-15H3/t37-,38-,39+,40+,41+,47+,50-,51+,53-,54-,55+,56+,57-,58+,63-,64-,65-/m1/s1
• InChIKey: FPZNRUMYQSHPLZ-MHPXGZLXSA-N
• XLogP: 9.25
• TPSA: 236.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.43
LogP ≤ 5	9.25
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'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,6R)-2-[[(1S,2R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide?

The IUPAC name of N-[(2S,3R,4S,6R)-2-[[(1S,2R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide (CID 90168148) is N-[(2S,3R,4S,6R)-2-[[(1S,2R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-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,2R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide?

The canonical SMILES for N-[(2S,3R,4S,6R)-2-[[(1S,2R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide is CC[C@H]1OC(=O)C(C)(C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)N3CCOCC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCN(Cc3c(Cl)cncc3Cl)c3ccc(OC)c(OC4CCCC4)c3)C(=O)O[C@]12C.

What is the InChIKey of N-[(2S,3R,4S,6R)-2-[[(1S,2R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide?

The InChIKey is FPZNRUMYQSHPLZ-MHPXGZLXSA-N. The full InChI is InChI=1S/C65H99Cl2N5O17/c1-16-50-65(11)54(72(61(78)89-65)25-19-24-71(36-44-45(66)34-68-35-46(44)67)42-22-23-48(79-13)49(31-42)85-43-20-17-18-21-43)39(4)52(73)37(2)32-64(10,81-15)57(88-58-53(74)47(30-38(3)83-58)69(12)60(77)70-26-28-82-29-27-70)40(5)56(62(7,8)59(76)86-50)87-51-33-63(9,80-14)55(75)41(6)84-51/h22-23,31,34-35,37-41,43,47,50-51,53-58,74-75H,16-21,24-30,32-33,36H2,1-15H3/t37-,38-,39+,40+,41+,47+,50-,51+,53-,54-,55+,56+,57-,58+,63-,64-,65-/m1/s1.

What are the key properties of N-[(2S,3R,4S,6R)-2-[[(1S,2R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide?

N-[(2S,3R,4S,6R)-2-[[(1S,2R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide has a molecular weight of 1293.43 g/mol, XLogP of 9.25, 18 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,2R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide is sourced from PubChem (CID 90168148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).