methyl (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(3-methylbutanoyloxy)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-diene-4-carboxylate

C42H69NO15 — CID 45114177

About methyl (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(3-methylbutanoyloxy)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-diene-4-carboxylate

methyl (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(3-methylbutanoyloxy)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-diene-4-carboxylate (PubChem CID 45114177) has the molecular formula C42H69NO15 and a molecular weight of 828.01 g/mol. Its IUPAC name is methyl (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(3-methylbutanoyloxy)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-diene-4-carboxylate.

Molecular Properties

• Compound Name: methyl (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(3-methylbutanoyloxy)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-diene-4-carboxylate
• PubChem CID: 45114177
• Molecular Formula: C42H69NO15
• Molecular Weight: 828.01 g/mol
• Exact Mass: 827.47
• IUPAC Name: methyl (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(3-methylbutanoyloxy)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-diene-4-carboxylate
• SMILES: COC(=O)[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](OC2O[C@H](C)[C@@H](OC3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC
• InChI: InChI=1S/C42H69NO15/c1-23(2)19-31(46)56-39-27(6)54-33(22-42(39,7)50)57-36-26(5)55-41(35(48)34(36)43(8)9)58-37-28(17-18-44)20-24(3)30(45)16-14-12-13-15-25(4)53-32(47)21-29(38(37)51-10)40(49)52-11/h12-14,16,18,23-30,33-39,41,45,48,50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,28+,29-,30+,33?,34-,35-,36-,37+,38+,39+,41?,42-/m1/s1
• InChIKey: VPVKEYMMZQLRBZ-UKDPIHNMSA-N
• XLogP: 2.87
• TPSA: 206.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.01
LogP ≤ 5	2.87
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'}

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(3-methylbutanoyloxy)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-diene-4-carboxylate?

The IUPAC name of methyl (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(3-methylbutanoyloxy)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-diene-4-carboxylate (CID 45114177) is methyl (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(3-methylbutanoyloxy)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-diene-4-carboxylate.

What is the SMILES notation for methyl (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(3-methylbutanoyloxy)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-diene-4-carboxylate?

The canonical SMILES for methyl (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(3-methylbutanoyloxy)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-diene-4-carboxylate is COC(=O)[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](OC2O[C@H](C)[C@@H](OC3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC.

What is the InChIKey of methyl (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(3-methylbutanoyloxy)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-diene-4-carboxylate?

The InChIKey is VPVKEYMMZQLRBZ-UKDPIHNMSA-N. The full InChI is InChI=1S/C42H69NO15/c1-23(2)19-31(46)56-39-27(6)54-33(22-42(39,7)50)57-36-26(5)55-41(35(48)34(36)43(8)9)58-37-28(17-18-44)20-24(3)30(45)16-14-12-13-15-25(4)53-32(47)21-29(38(37)51-10)40(49)52-11/h12-14,16,18,23-30,33-39,41,45,48,50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,28+,29-,30+,33?,34-,35-,36-,37+,38+,39+,41?,42-/m1/s1.

What are the key properties of methyl (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(3-methylbutanoyloxy)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-diene-4-carboxylate?

methyl (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(3-methylbutanoyloxy)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-diene-4-carboxylate has a molecular weight of 828.01 g/mol, XLogP of 2.87, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(3R,4R,5S,6R)-4-(dimethylamino)-3-hydroxy-5-[(4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(3-methylbutanoyloxy)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-diene-4-carboxylate is sourced from PubChem (CID 45114177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).