(3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-(4-aminocyclohexyl)oxyimino-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-6-methyl-3-nitrosooxan-2-yl]oxy-12,13-dihydroxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione

C37H61IN4O10 — CID 89371871

About (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-(4-aminocyclohexyl)oxyimino-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-6-methyl-3-nitrosooxan-2-yl]oxy-12,13-dihydroxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione

(3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-(4-aminocyclohexyl)oxyimino-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-6-methyl-3-nitrosooxan-2-yl]oxy-12,13-dihydroxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione (PubChem CID 89371871) has the molecular formula C37H61IN4O10 and a molecular weight of 848.82 g/mol. Its IUPAC name is (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-(4-aminocyclohexyl)oxyimino-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-6-methyl-3-nitrosooxan-2-yl]oxy-12,13-dihydroxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione.

Molecular Properties

• Compound Name: (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-(4-aminocyclohexyl)oxyimino-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-6-methyl-3-nitrosooxan-2-yl]oxy-12,13-dihydroxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione
• PubChem CID: 89371871
• Molecular Formula: C37H61IN4O10
• Molecular Weight: 848.82 g/mol
• Exact Mass: 848.34
• IUPAC Name: (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-(4-aminocyclohexyl)oxyimino-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-6-methyl-3-nitrosooxan-2-yl]oxy-12,13-dihydroxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione
• SMILES: C#CCCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](I)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N/OC3CCC(N)CC3)[C@H](C)C[C@@]2(C)OC)[C@@H]1N=O
• InChI: InChI=1S/C37H61IN4O10/c1-11-12-17-42(9)27-18-21(3)49-34(29(27)40-47)50-32-23(5)30(43)24(6)33(45)51-35(38)37(8,46)31(44)22(4)28(20(2)19-36(32,7)48-10)41-52-26-15-13-25(39)14-16-26/h1,20-27,29,31-32,34-35,44,46H,12-19,39H2,2-10H3/b41-28+/t20-,21-,22+,23+,24-,25?,26?,27+,29-,31-,32-,34+,35+,36-,37+/m1/s1
• InChIKey: YWTXMRBQBXQUOT-GUDXTWCWSA-N
• XLogP: 3.95
• TPSA: 191.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.82
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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,10E,11S,12R,13S,14R)-10-(4-aminocyclohexyl)oxyimino-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-6-methyl-3-nitrosooxan-2-yl]oxy-12,13-dihydroxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione?

The IUPAC name of (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-(4-aminocyclohexyl)oxyimino-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-6-methyl-3-nitrosooxan-2-yl]oxy-12,13-dihydroxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione (CID 89371871) is (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-(4-aminocyclohexyl)oxyimino-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-6-methyl-3-nitrosooxan-2-yl]oxy-12,13-dihydroxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione.

What is the SMILES notation for (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-(4-aminocyclohexyl)oxyimino-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-6-methyl-3-nitrosooxan-2-yl]oxy-12,13-dihydroxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione?

The canonical SMILES for (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-(4-aminocyclohexyl)oxyimino-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-6-methyl-3-nitrosooxan-2-yl]oxy-12,13-dihydroxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione is C#CCCN(C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](I)[C@@](C)(O)[C@H](O)[C@@H](C)/C(=N/OC3CCC(N)CC3)[C@H](C)C[C@@]2(C)OC)[C@@H]1N=O.

What is the InChIKey of (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-(4-aminocyclohexyl)oxyimino-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-6-methyl-3-nitrosooxan-2-yl]oxy-12,13-dihydroxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione?

The InChIKey is YWTXMRBQBXQUOT-GUDXTWCWSA-N. The full InChI is InChI=1S/C37H61IN4O10/c1-11-12-17-42(9)27-18-21(3)49-34(29(27)40-47)50-32-23(5)30(43)24(6)33(45)51-35(38)37(8,46)31(44)22(4)28(20(2)19-36(32,7)48-10)41-52-26-15-13-25(39)14-16-26/h1,20-27,29,31-32,34-35,44,46H,12-19,39H2,2-10H3/b41-28+/t20-,21-,22+,23+,24-,25?,26?,27+,29-,31-,32-,34+,35+,36-,37+/m1/s1.

What are the key properties of (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-(4-aminocyclohexyl)oxyimino-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-6-methyl-3-nitrosooxan-2-yl]oxy-12,13-dihydroxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione?

(3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-(4-aminocyclohexyl)oxyimino-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-6-methyl-3-nitrosooxan-2-yl]oxy-12,13-dihydroxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione has a molecular weight of 848.82 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6R,7R,9R,10E,11S,12R,13S,14R)-10-(4-aminocyclohexyl)oxyimino-6-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-6-methyl-3-nitrosooxan-2-yl]oxy-12,13-dihydroxy-14-iodo-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione is sourced from PubChem (CID 89371871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).