[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13,14-diethyl-10,12,13-trihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate

C53H81NO15 — CID 59657248

About [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13,14-diethyl-10,12,13-trihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate

[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13,14-diethyl-10,12,13-trihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate (PubChem CID 59657248) has the molecular formula C53H81NO15 and a molecular weight of 972.22 g/mol. Its IUPAC name is [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13,14-diethyl-10,12,13-trihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13,14-diethyl-10,12,13-trihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
• PubChem CID: 59657248
• Molecular Formula: C53H81NO15
• Molecular Weight: 972.22 g/mol
• Exact Mass: 971.56
• IUPAC Name: [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13,14-diethyl-10,12,13-trihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[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@@](C)(OC)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@]1(O)CC
• InChI: InChI=1S/C53H81NO15/c1-15-39-53(60,16-2)44(56)32(5)41(55)30(3)28-51(9,61-13)45(69-50-43(38(54(11)12)27-31(4)63-50)67-48(58)36-23-19-17-20-24-36)33(6)42(34(7)47(57)65-39)66-40-29-52(10,62-14)46(35(8)64-40)68-49(59)37-25-21-18-22-26-37/h17-26,30-35,38-46,50,55-56,60H,15-16,27-29H2,1-14H3/t30-,31-,32+,33+,34-,35+,38+,39-,40?,41+,42+,43-,44-,45-,46+,50?,51+,52-,53-/m1/s1
• InChIKey: HNUXYWSCWKLWTA-JOKPDDLMSA-N
• XLogP: 6.35
• TPSA: 198.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.22
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
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)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13,14-diethyl-10,12,13-trihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

The IUPAC name of [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13,14-diethyl-10,12,13-trihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate (CID 59657248) is [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13,14-diethyl-10,12,13-trihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate.

What is the SMILES notation for [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13,14-diethyl-10,12,13-trihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

The canonical SMILES for [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13,14-diethyl-10,12,13-trihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[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@@](C)(OC)C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@]1(O)CC.

What is the InChIKey of [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13,14-diethyl-10,12,13-trihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

The InChIKey is HNUXYWSCWKLWTA-JOKPDDLMSA-N. The full InChI is InChI=1S/C53H81NO15/c1-15-39-53(60,16-2)44(56)32(5)41(55)30(3)28-51(9,61-13)45(69-50-43(38(54(11)12)27-31(4)63-50)67-48(58)36-23-19-17-20-24-36)33(6)42(34(7)47(57)65-39)66-40-29-52(10,62-14)46(35(8)64-40)68-49(59)37-25-21-18-22-26-37/h17-26,30-35,38-46,50,55-56,60H,15-16,27-29H2,1-14H3/t30-,31-,32+,33+,34-,35+,38+,39-,40?,41+,42+,43-,44-,45-,46+,50?,51+,52-,53-/m1/s1.

What are the key properties of [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13,14-diethyl-10,12,13-trihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

[(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13,14-diethyl-10,12,13-trihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate has a molecular weight of 972.22 g/mol, XLogP of 6.35, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-2-[[(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-4-[(4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13,14-diethyl-10,12,13-trihydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 59657248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).