N-[2-[(1S,2R,5R,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]ethyl]-4-nitrobenzenesulfonamide

C39H60N4O14S — CID 23376638

About N-[2-[(1S,2R,5R,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]ethyl]-4-nitrobenzenesulfonamide

N-[2-[(1S,2R,5R,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]ethyl]-4-nitrobenzenesulfonamide (PubChem CID 23376638) has the molecular formula C39H60N4O14S and a molecular weight of 840.99 g/mol. Its IUPAC name is N-[2-[(1S,2R,5R,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(1S,2R,5R,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]ethyl]-4-nitrobenzenesulfonamide
• PubChem CID: 23376638
• Molecular Formula: C39H60N4O14S
• Molecular Weight: 840.99 g/mol
• Exact Mass: 840.38
• IUPAC Name: N-[2-[(1S,2R,5R,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]ethyl]-4-nitrobenzenesulfonamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2N(CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C(=O)O[C@@]21C
• InChI: InChI=1S/C39H60N4O14S/c1-12-29-39(8)33(42(37(48)57-39)18-17-40-58(51,52)27-15-13-26(14-16-27)43(49)50)23(4)30(44)21(2)20-38(7,53-11)34(24(5)31(45)25(6)35(47)55-29)56-36-32(46)28(41(9)10)19-22(3)54-36/h13-16,21-25,28-29,32-34,36,40,46H,12,17-20H2,1-11H3/t21-,22-,23+,24-,25-,28+,29-,32-,33+,34-,36+,38-,39-/m1/s1
• InChIKey: KTIYJEDPJPRJML-XNXZLLRFSA-N
• XLogP: 3.08
• TPSA: 230.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.99
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,2R,5R,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]ethyl]-4-nitrobenzenesulfonamide?

The IUPAC name of N-[2-[(1S,2R,5R,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]ethyl]-4-nitrobenzenesulfonamide (CID 23376638) is N-[2-[(1S,2R,5R,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]ethyl]-4-nitrobenzenesulfonamide.

What is the SMILES notation for N-[2-[(1S,2R,5R,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]ethyl]-4-nitrobenzenesulfonamide?

The canonical SMILES for N-[2-[(1S,2R,5R,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]ethyl]-4-nitrobenzenesulfonamide is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2N(CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C(=O)O[C@@]21C.

What is the InChIKey of N-[2-[(1S,2R,5R,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]ethyl]-4-nitrobenzenesulfonamide?

The InChIKey is KTIYJEDPJPRJML-XNXZLLRFSA-N. The full InChI is InChI=1S/C39H60N4O14S/c1-12-29-39(8)33(42(37(48)57-39)18-17-40-58(51,52)27-15-13-26(14-16-27)43(49)50)23(4)30(44)21(2)20-38(7,53-11)34(24(5)31(45)25(6)35(47)55-29)56-36-32(46)28(41(9)10)19-22(3)54-36/h13-16,21-25,28-29,32-34,36,40,46H,12,17-20H2,1-11H3/t21-,22-,23+,24-,25-,28+,29-,32-,33+,34-,36+,38-,39-/m1/s1.

What are the key properties of N-[2-[(1S,2R,5R,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]ethyl]-4-nitrobenzenesulfonamide?

N-[2-[(1S,2R,5R,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]ethyl]-4-nitrobenzenesulfonamide has a molecular weight of 840.99 g/mol, XLogP of 3.08, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1S,2R,5R,7S,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 23376638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).