benzyl [4-(dimethylamino)-2-[[2-ethyl-3,4,10-trihydroxy-13-[(4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl)oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate

C46H76N2O14 — CID 20593196

About benzyl [4-(dimethylamino)-2-[[2-ethyl-3,4,10-trihydroxy-13-[(4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl)oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate

benzyl [4-(dimethylamino)-2-[[2-ethyl-3,4,10-trihydroxy-13-[(4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl)oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate (PubChem CID 20593196) has the molecular formula C46H76N2O14 and a molecular weight of 881.11 g/mol. Its IUPAC name is benzyl [4-(dimethylamino)-2-[[2-ethyl-3,4,10-trihydroxy-13-[(4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl)oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate.

Molecular Properties

• Compound Name: benzyl [4-(dimethylamino)-2-[[2-ethyl-3,4,10-trihydroxy-13-[(4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl)oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate
• PubChem CID: 20593196
• Molecular Formula: C46H76N2O14
• Molecular Weight: 881.11 g/mol
• Exact Mass: 880.53
• IUPAC Name: benzyl [4-(dimethylamino)-2-[[2-ethyl-3,4,10-trihydroxy-13-[(4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl)oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate
• SMILES: CCC1OC(=O)C(C)C(OC2CC(C)(OC)C3(CO3)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2OC(=O)OCc2ccccc2)C(C)(O)CC(C)CNC(C)C(O)C1(C)O
• InChI: InChI=1S/C46H76N2O14/c1-14-34-45(10,53)38(49)30(6)47-23-26(2)21-43(8,52)39(28(4)36(29(5)40(50)59-34)60-35-22-44(9,54-13)46(25-56-46)31(7)58-35)62-41-37(33(48(11)12)20-27(3)57-41)61-42(51)55-24-32-18-16-15-17-19-32/h15-19,26-31,33-39,41,47,49,52-53H,14,20-25H2,1-13H3
• InChIKey: UCYPGMJHYLJABP-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 196.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.11
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl [4-(dimethylamino)-2-[[2-ethyl-3,4,10-trihydroxy-13-[(4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl)oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate?

The IUPAC name of benzyl [4-(dimethylamino)-2-[[2-ethyl-3,4,10-trihydroxy-13-[(4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl)oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate (CID 20593196) is benzyl [4-(dimethylamino)-2-[[2-ethyl-3,4,10-trihydroxy-13-[(4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl)oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate.

What is the SMILES notation for benzyl [4-(dimethylamino)-2-[[2-ethyl-3,4,10-trihydroxy-13-[(4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl)oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate?

The canonical SMILES for benzyl [4-(dimethylamino)-2-[[2-ethyl-3,4,10-trihydroxy-13-[(4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl)oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate is CCC1OC(=O)C(C)C(OC2CC(C)(OC)C3(CO3)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2OC(=O)OCc2ccccc2)C(C)(O)CC(C)CNC(C)C(O)C1(C)O.

What is the InChIKey of benzyl [4-(dimethylamino)-2-[[2-ethyl-3,4,10-trihydroxy-13-[(4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl)oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate?

The InChIKey is UCYPGMJHYLJABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H76N2O14/c1-14-34-45(10,53)38(49)30(6)47-23-26(2)21-43(8,52)39(28(4)36(29(5)40(50)59-34)60-35-22-44(9,54-13)46(25-56-46)31(7)58-35)62-41-37(33(48(11)12)20-27(3)57-41)61-42(51)55-24-32-18-16-15-17-19-32/h15-19,26-31,33-39,41,47,49,52-53H,14,20-25H2,1-13H3.

What are the key properties of benzyl [4-(dimethylamino)-2-[[2-ethyl-3,4,10-trihydroxy-13-[(4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl)oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate?

benzyl [4-(dimethylamino)-2-[[2-ethyl-3,4,10-trihydroxy-13-[(4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl)oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate has a molecular weight of 881.11 g/mol, XLogP of 4.33, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl [4-(dimethylamino)-2-[[2-ethyl-3,4,10-trihydroxy-13-[(4-methoxy-4,8-dimethyl-1,7-dioxaspiro[2.5]octan-6-yl)oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl] carbonate is sourced from PubChem (CID 20593196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).