[(4R,5S,7R,9R,10R,11E,14R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclotetradec-11-en-4-yl] acetate

C37H61NO15 — CID 10283956

About [(4R,5S,7R,9R,10R,11E,14R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclotetradec-11-en-4-yl] acetate

[(4R,5S,7R,9R,10R,11E,14R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclotetradec-11-en-4-yl] acetate (PubChem CID 10283956) has the molecular formula C37H61NO15 and a molecular weight of 759.89 g/mol. Its IUPAC name is [(4R,5S,7R,9R,10R,11E,14R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclotetradec-11-en-4-yl] acetate.

Molecular Properties

• Compound Name: [(4R,5S,7R,9R,10R,11E,14R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclotetradec-11-en-4-yl] acetate
• PubChem CID: 10283956
• Molecular Formula: C37H61NO15
• Molecular Weight: 759.89 g/mol
• Exact Mass: 759.40
• IUPAC Name: [(4R,5S,7R,9R,10R,11E,14R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclotetradec-11-en-4-yl] acetate
• SMILES: CO[C@@H]1C(O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
• InChI: InChI=1S/C37H61NO15/c1-19-16-25(14-15-39)33(34(46-10)27(50-23(5)40)17-28(43)47-20(2)12-11-13-26(19)42)53-36-31(44)30(38(8)9)32(21(3)49-36)52-29-18-37(7,45)35(22(4)48-29)51-24(6)41/h11,13,15,19-22,25-27,29-36,42,44-45H,12,14,16-18H2,1-10H3/b13-11+/t19-,20-,21-,22+,25+,26+,27-,29+,30-,31-,32-,33?,34+,35+,36+,37-/m1/s1
• InChIKey: ONYVFLLHSCSBOL-SBDDHNEMSA-N
• XLogP: 1.43
• TPSA: 206.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.89
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,7R,9R,10R,11E,14R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclotetradec-11-en-4-yl] acetate?

The IUPAC name of [(4R,5S,7R,9R,10R,11E,14R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclotetradec-11-en-4-yl] acetate (CID 10283956) is [(4R,5S,7R,9R,10R,11E,14R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclotetradec-11-en-4-yl] acetate.

What is the SMILES notation for [(4R,5S,7R,9R,10R,11E,14R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclotetradec-11-en-4-yl] acetate?

The canonical SMILES for [(4R,5S,7R,9R,10R,11E,14R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclotetradec-11-en-4-yl] acetate is CO[C@@H]1C(O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O.

What is the InChIKey of [(4R,5S,7R,9R,10R,11E,14R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclotetradec-11-en-4-yl] acetate?

The InChIKey is ONYVFLLHSCSBOL-SBDDHNEMSA-N. The full InChI is InChI=1S/C37H61NO15/c1-19-16-25(14-15-39)33(34(46-10)27(50-23(5)40)17-28(43)47-20(2)12-11-13-26(19)42)53-36-31(44)30(38(8)9)32(21(3)49-36)52-29-18-37(7,45)35(22(4)48-29)51-24(6)41/h11,13,15,19-22,25-27,29-36,42,44-45H,12,14,16-18H2,1-10H3/b13-11+/t19-,20-,21-,22+,25+,26+,27-,29+,30-,31-,32-,33?,34+,35+,36+,37-/m1/s1.

What are the key properties of [(4R,5S,7R,9R,10R,11E,14R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclotetradec-11-en-4-yl] acetate?

[(4R,5S,7R,9R,10R,11E,14R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclotetradec-11-en-4-yl] acetate has a molecular weight of 759.89 g/mol, XLogP of 1.43, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S,7R,9R,10R,11E,14R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,14-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclotetradec-11-en-4-yl] acetate is sourced from PubChem (CID 10283956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).