N-cyclohexyl-N-[(4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-4-methoxybenzenesulfonamide

C52H91N3O15S — CID 177254372

About N-cyclohexyl-N-[(4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-4-methoxybenzenesulfonamide

N-cyclohexyl-N-[(4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-4-methoxybenzenesulfonamide (PubChem CID 177254372) has the molecular formula C52H91N3O15S and a molecular weight of 1030.37 g/mol. Its IUPAC name is N-cyclohexyl-N-[(4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-cyclohexyl-N-[(4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-4-methoxybenzenesulfonamide
• PubChem CID: 177254372
• Molecular Formula: C52H91N3O15S
• Molecular Weight: 1030.37 g/mol
• Exact Mass: 1029.62
• IUPAC Name: N-cyclohexyl-N-[(4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-4-methoxybenzenesulfonamide
• SMILES: CCCNC[C@]1(O)[C@H](C)O[C@@H](OC2C(C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)NC[C@H](C)C[C@@](C)(O)[C@H](OC3O[C@H](C)C[C@H](N(C4CCCCC4)S(=O)(=O)c4ccc(OC)cc4)C3O)[C@H]2C)C[C@@]1(C)OC
• InChI: InChI=1S/C52H91N3O15S/c1-14-25-53-30-52(61)36(8)67-42(28-50(52,10)65-13)69-44-33(5)46(49(9,59)27-31(3)29-54-35(7)45(57)51(11,60)41(15-2)68-47(58)34(44)6)70-48-43(56)40(26-32(4)66-48)55(37-19-17-16-18-20-37)71(62,63)39-23-21-38(64-12)22-24-39/h21-24,31-37,40-46,48,53-54,56-57,59-61H,14-20,25-30H2,1-13H3/t31-,32-,33+,34?,35-,36+,40+,41-,42+,43?,44?,45-,46-,48?,49-,50-,51-,52+/m1/s1
• InChIKey: OMAACVBSIBBSGG-OXDNFIHDSA-N
• XLogP: 4.40
• TPSA: 244.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.37
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[(4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-4-methoxybenzenesulfonamide?

The IUPAC name of N-cyclohexyl-N-[(4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-4-methoxybenzenesulfonamide (CID 177254372) is N-cyclohexyl-N-[(4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-4-methoxybenzenesulfonamide.

What is the SMILES notation for N-cyclohexyl-N-[(4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-4-methoxybenzenesulfonamide?

The canonical SMILES for N-cyclohexyl-N-[(4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-4-methoxybenzenesulfonamide is CCCNC[C@]1(O)[C@H](C)O[C@@H](OC2C(C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)NC[C@H](C)C[C@@](C)(O)[C@H](OC3O[C@H](C)C[C@H](N(C4CCCCC4)S(=O)(=O)c4ccc(OC)cc4)C3O)[C@H]2C)C[C@@]1(C)OC.

What is the InChIKey of N-cyclohexyl-N-[(4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-4-methoxybenzenesulfonamide?

The InChIKey is OMAACVBSIBBSGG-OXDNFIHDSA-N. The full InChI is InChI=1S/C52H91N3O15S/c1-14-25-53-30-52(61)36(8)67-42(28-50(52,10)65-13)69-44-33(5)46(49(9,59)27-31(3)29-54-35(7)45(57)51(11,60)41(15-2)68-47(58)34(44)6)70-48-43(56)40(26-32(4)66-48)55(37-19-17-16-18-20-37)71(62,63)39-23-21-38(64-12)22-24-39/h21-24,31-37,40-46,48,53-54,56-57,59-61H,14-20,25-30H2,1-13H3/t31-,32-,33+,34?,35-,36+,40+,41-,42+,43?,44?,45-,46-,48?,49-,50-,51-,52+/m1/s1.

What are the key properties of N-cyclohexyl-N-[(4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-4-methoxybenzenesulfonamide?

N-cyclohexyl-N-[(4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-4-methoxybenzenesulfonamide has a molecular weight of 1030.37 g/mol, XLogP of 4.40, 15 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-N-[(4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 177254372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).