(3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-piperidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione

C46H73N7O12 — CID 91475247

About (3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-piperidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione

(3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-piperidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione (PubChem CID 91475247) has the molecular formula C46H73N7O12 and a molecular weight of 916.13 g/mol. Its IUPAC name is (3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-piperidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione.

Molecular Properties

• Compound Name: (3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-piperidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione
• PubChem CID: 91475247
• Molecular Formula: C46H73N7O12
• Molecular Weight: 916.13 g/mol
• Exact Mass: 915.53
• IUPAC Name: (3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-piperidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione
• 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)CCc3cn(CCc4ccc([N+](=O)[O-])cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=NO[C@@H]2CCCNC2)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C46H73N7O12/c1-11-37-46(8,58)41(56)29(4)38(49-65-35-13-12-20-47-25-35)27(2)24-45(7,61-10)42(30(5)39(54)31(6)43(57)63-37)64-44-40(55)36(23-28(3)62-44)51(9)21-19-33-26-52(50-48-33)22-18-32-14-16-34(17-15-32)53(59)60/h14-17,26-31,35-37,40-42,44,47,55-56,58H,11-13,18-25H2,1-10H3/t27-,28-,29+,30+,31-,35-,36+,37-,40-,41-,42-,44+,45-,46-/m1/s1
• InChIKey: GCEONPATVGSIQA-KPRXDLAESA-N
• XLogP: 3.63
• TPSA: 242.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.13
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-piperidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione?

The IUPAC name of (3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-piperidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione (CID 91475247) is (3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-piperidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione.

What is the SMILES notation for (3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-piperidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione?

The canonical SMILES for (3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-piperidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione 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)CCc3cn(CCc4ccc([N+](=O)[O-])cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=NO[C@@H]2CCCNC2)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-piperidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione?

The InChIKey is GCEONPATVGSIQA-KPRXDLAESA-N. The full InChI is InChI=1S/C46H73N7O12/c1-11-37-46(8,58)41(56)29(4)38(49-65-35-13-12-20-47-25-35)27(2)24-45(7,61-10)42(30(5)39(54)31(6)43(57)63-37)64-44-40(55)36(23-28(3)62-44)51(9)21-19-33-26-52(50-48-33)22-18-32-14-16-34(17-15-32)53(59)60/h14-17,26-31,35-37,40-42,44,47,55-56,58H,11-13,18-25H2,1-10H3/t27-,28-,29+,30+,31-,35-,36+,37-,40-,41-,42-,44+,45-,46-/m1/s1.

What are the key properties of (3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-piperidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione?

(3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-piperidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione has a molecular weight of 916.13 g/mol, XLogP of 3.63, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(3R)-piperidin-3-yl]oxyimino-oxacyclotetradecane-2,4-dione is sourced from PubChem (CID 91475247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).