N-[(1S,2R,5R,6S,10S,11R,13R,15R,23S,24R)-24-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,23-hexamethyl-3,8,12,17-tetraoxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-20-yl]-1-phenylmethanesulfonamide

C41H64N4O13S — CID 24956477

About N-[(1S,2R,5R,6S,10S,11R,13R,15R,23S,24R)-24-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,23-hexamethyl-3,8,12,17-tetraoxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-20-yl]-1-phenylmethanesulfonamide

N-[(1S,2R,5R,6S,10S,11R,13R,15R,23S,24R)-24-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,23-hexamethyl-3,8,12,17-tetraoxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-20-yl]-1-phenylmethanesulfonamide (PubChem CID 24956477) has the molecular formula C41H64N4O13S and a molecular weight of 853.04 g/mol. Its IUPAC name is N-[(1S,2R,5R,6S,10S,11R,13R,15R,23S,24R)-24-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,23-hexamethyl-3,8,12,17-tetraoxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-20-yl]-1-phenylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[(1S,2R,5R,6S,10S,11R,13R,15R,23S,24R)-24-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,23-hexamethyl-3,8,12,17-tetraoxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-20-yl]-1-phenylmethanesulfonamide
• PubChem CID: 24956477
• Molecular Formula: C41H64N4O13S
• Molecular Weight: 853.04 g/mol
• Exact Mass: 852.42
• IUPAC Name: N-[(1S,2R,5R,6S,10S,11R,13R,15R,23S,24R)-24-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,23-hexamethyl-3,8,12,17-tetraoxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-20-yl]-1-phenylmethanesulfonamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@H]2OCC(NS(=O)(=O)Cc3ccccc3)CNC(=O)O[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H]3NC(=O)O[C@]13C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C
• InChI: InChI=1S/C41H64N4O13S/c1-11-30-41(8)34(43-39(50)58-41)24(4)31(46)22(2)18-40(7)35(56-37-32(47)29(45(9)10)17-23(3)54-37)25(5)33(26(6)36(48)55-30)53-20-28(19-42-38(49)57-40)44-59(51,52)21-27-15-13-12-14-16-27/h12-16,22-26,28-30,32-35,37,44,47H,11,17-21H2,1-10H3,(H,42,49)(H,43,50)/t22-,23-,24+,25+,26-,28?,29+,30-,32-,33+,34+,35-,37+,40-,41-/m1/s1
• InChIKey: NVIVKYWOUARLQZ-NAYHNWHISA-N
• XLogP: 2.88
• TPSA: 217.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.04
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,5R,6S,10S,11R,13R,15R,23S,24R)-24-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,23-hexamethyl-3,8,12,17-tetraoxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-20-yl]-1-phenylmethanesulfonamide?

The IUPAC name of N-[(1S,2R,5R,6S,10S,11R,13R,15R,23S,24R)-24-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,23-hexamethyl-3,8,12,17-tetraoxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-20-yl]-1-phenylmethanesulfonamide (CID 24956477) is N-[(1S,2R,5R,6S,10S,11R,13R,15R,23S,24R)-24-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,23-hexamethyl-3,8,12,17-tetraoxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-20-yl]-1-phenylmethanesulfonamide.

What is the SMILES notation for N-[(1S,2R,5R,6S,10S,11R,13R,15R,23S,24R)-24-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,23-hexamethyl-3,8,12,17-tetraoxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-20-yl]-1-phenylmethanesulfonamide?

The canonical SMILES for N-[(1S,2R,5R,6S,10S,11R,13R,15R,23S,24R)-24-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,23-hexamethyl-3,8,12,17-tetraoxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-20-yl]-1-phenylmethanesulfonamide is CC[C@H]1OC(=O)[C@H](C)[C@H]2OCC(NS(=O)(=O)Cc3ccccc3)CNC(=O)O[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H]3NC(=O)O[C@]13C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C.

What is the InChIKey of N-[(1S,2R,5R,6S,10S,11R,13R,15R,23S,24R)-24-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,23-hexamethyl-3,8,12,17-tetraoxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-20-yl]-1-phenylmethanesulfonamide?

The InChIKey is NVIVKYWOUARLQZ-NAYHNWHISA-N. The full InChI is InChI=1S/C41H64N4O13S/c1-11-30-41(8)34(43-39(50)58-41)24(4)31(46)22(2)18-40(7)35(56-37-32(47)29(45(9)10)17-23(3)54-37)25(5)33(26(6)36(48)55-30)53-20-28(19-42-38(49)57-40)44-59(51,52)21-27-15-13-12-14-16-27/h12-16,22-26,28-30,32-35,37,44,47H,11,17-21H2,1-10H3,(H,42,49)(H,43,50)/t22-,23-,24+,25+,26-,28?,29+,30-,32-,33+,34+,35-,37+,40-,41-/m1/s1.

What are the key properties of N-[(1S,2R,5R,6S,10S,11R,13R,15R,23S,24R)-24-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,23-hexamethyl-3,8,12,17-tetraoxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-20-yl]-1-phenylmethanesulfonamide?

N-[(1S,2R,5R,6S,10S,11R,13R,15R,23S,24R)-24-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,23-hexamethyl-3,8,12,17-tetraoxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-20-yl]-1-phenylmethanesulfonamide has a molecular weight of 853.04 g/mol, XLogP of 2.88, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,5R,6S,10S,11R,13R,15R,23S,24R)-24-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,23-hexamethyl-3,8,12,17-tetraoxo-4,7,16,22-tetraoxa-9,18-diazatricyclo[13.7.2.06,10]tetracosan-20-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 24956477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).