[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-14-ethyl-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-(2-methoxyacetyl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate

C47H73NO15 — CID 59078492

About [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-14-ethyl-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-(2-methoxyacetyl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate

[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-14-ethyl-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-(2-methoxyacetyl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate (PubChem CID 59078492) has the molecular formula C47H73NO15 and a molecular weight of 892.09 g/mol. Its IUPAC name is [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-14-ethyl-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-(2-methoxyacetyl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-14-ethyl-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-(2-methoxyacetyl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate
• PubChem CID: 59078492
• Molecular Formula: C47H73NO15
• Molecular Weight: 892.09 g/mol
• Exact Mass: 891.50
• IUPAC Name: [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-14-ethyl-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-(2-methoxyacetyl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@](C)(O)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)OC(=O)COC
• InChI: InChI=1S/C47H73NO15/c1-15-34-46(9,63-35(49)25-55-13)23-27(3)37(50)26(2)22-45(8,54)41(29(5)38(30(6)42(52)59-34)60-36-24-47(10,56-14)40(51)31(7)58-36)62-44-39(33(48(11)12)21-28(4)57-44)61-43(53)32-19-17-16-18-20-32/h16-20,23,26,28-31,33-34,36,38-41,44,51,54H,15,21-22,24-25H2,1-14H3/b27-23+/t26-,28-,29+,30-,31+,33+,34-,36+,38+,39-,40+,41-,44?,45-,46+,47-/m1/s1
• InChIKey: MWFMZAADJKTYGS-BXCPSMILSA-N
• XLogP: 4.80
• TPSA: 195.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.09
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-14-ethyl-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-(2-methoxyacetyl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate?

The IUPAC name of [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-14-ethyl-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-(2-methoxyacetyl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate (CID 59078492) is [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-14-ethyl-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-(2-methoxyacetyl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate.

What is the SMILES notation for [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-14-ethyl-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-(2-methoxyacetyl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate?

The canonical SMILES for [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-14-ethyl-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-(2-methoxyacetyl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@](C)(O)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)OC(=O)COC.

What is the InChIKey of [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-14-ethyl-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-(2-methoxyacetyl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate?

The InChIKey is MWFMZAADJKTYGS-BXCPSMILSA-N. The full InChI is InChI=1S/C47H73NO15/c1-15-34-46(9,63-35(49)25-55-13)23-27(3)37(50)26(2)22-45(8,54)41(29(5)38(30(6)42(52)59-34)60-36-24-47(10,56-14)40(51)31(7)58-36)62-44-39(33(48(11)12)21-28(4)57-44)61-43(53)32-19-17-16-18-20-32/h16-20,23,26,28-31,33-34,36,38-41,44,51,54H,15,21-22,24-25H2,1-14H3/b27-23+/t26-,28-,29+,30-,31+,33+,34-,36+,38+,39-,40+,41-,44?,45-,46+,47-/m1/s1.

What are the key properties of [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-14-ethyl-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-(2-methoxyacetyl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate?

[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-14-ethyl-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-(2-methoxyacetyl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate has a molecular weight of 892.09 g/mol, XLogP of 4.80, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-14-ethyl-7-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-(2-methoxyacetyl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 59078492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).