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

C52H76N2O14 — CID 142190543

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

[(3R,4S,6R)-2-[[(3R,4S,5R,6S,7S,9S,11R,13S,14R)-4-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-carbamoyloxy-14-ethyl-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate (PubChem CID 142190543) has the molecular formula C52H76N2O14 and a molecular weight of 953.18 g/mol. Its IUPAC name is [(3R,4S,6R)-2-[[(3R,4S,5R,6S,7S,9S,11R,13S,14R)-4-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-carbamoyloxy-14-ethyl-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-2-[[(3R,4S,5R,6S,7S,9S,11R,13S,14R)-4-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-carbamoyloxy-14-ethyl-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
• PubChem CID: 142190543
• Molecular Formula: C52H76N2O14
• Molecular Weight: 953.18 g/mol
• Exact Mass: 952.53
• IUPAC Name: [(3R,4S,6R)-2-[[(3R,4S,5R,6S,7S,9S,11R,13S,14R)-4-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-carbamoyloxy-14-ethyl-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-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](OC(=O)c3ccccc3)[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@@H](C)C[C@H](C)C(=O)[C@H](C)C[C@]1(C)OC(N)=O
• InChI: InChI=1S/C52H76N2O14/c1-14-39-51(9,68-50(53)59)27-31(4)41(55)29(2)25-30(3)42(66-49-44(38(54(11)12)26-32(5)61-49)65-47(57)36-21-17-15-18-22-36)33(6)43(34(7)46(56)63-39)64-40-28-52(10,60-13)45(35(8)62-40)67-48(58)37-23-19-16-20-24-37/h15-24,29-35,38-40,42-45,49H,14,25-28H2,1-13H3,(H2,53,59)/t29-,30-,31+,32+,33+,34+,35-,38-,39+,40-,42-,43-,44+,45-,49?,51-,52+/m0/s1
• InChIKey: XGQMDJFPRXUOBN-USVGRKNISA-N
• XLogP: 7.53
• TPSA: 197.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.18
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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)-2-[[(3R,4S,5R,6S,7S,9S,11R,13S,14R)-4-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-carbamoyloxy-14-ethyl-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

The IUPAC name of [(3R,4S,6R)-2-[[(3R,4S,5R,6S,7S,9S,11R,13S,14R)-4-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-carbamoyloxy-14-ethyl-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate (CID 142190543) is [(3R,4S,6R)-2-[[(3R,4S,5R,6S,7S,9S,11R,13S,14R)-4-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-carbamoyloxy-14-ethyl-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate.

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

The canonical SMILES for [(3R,4S,6R)-2-[[(3R,4S,5R,6S,7S,9S,11R,13S,14R)-4-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-carbamoyloxy-14-ethyl-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-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](OC(=O)c3ccccc3)[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@@H](C)C[C@H](C)C(=O)[C@H](C)C[C@]1(C)OC(N)=O.

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

The InChIKey is XGQMDJFPRXUOBN-USVGRKNISA-N. The full InChI is InChI=1S/C52H76N2O14/c1-14-39-51(9,68-50(53)59)27-31(4)41(55)29(2)25-30(3)42(66-49-44(38(54(11)12)26-32(5)61-49)65-47(57)36-21-17-15-18-22-36)33(6)43(34(7)46(56)63-39)64-40-28-52(10,60-13)45(35(8)62-40)67-48(58)37-23-19-16-20-24-37/h15-24,29-35,38-40,42-45,49H,14,25-28H2,1-13H3,(H2,53,59)/t29-,30-,31+,32+,33+,34+,35-,38-,39+,40-,42-,43-,44+,45-,49?,51-,52+/m0/s1.

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

[(3R,4S,6R)-2-[[(3R,4S,5R,6S,7S,9S,11R,13S,14R)-4-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-carbamoyloxy-14-ethyl-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate has a molecular weight of 953.18 g/mol, XLogP of 7.53, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-2-[[(3R,4S,5R,6S,7S,9S,11R,13S,14R)-4-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-carbamoyloxy-14-ethyl-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 142190543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).