[(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] N-[(4-methylphenyl)methyl]carbamate

C40H66N2O11 — CID 46935213

About [(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] N-[(4-methylphenyl)methyl]carbamate

[(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] N-[(4-methylphenyl)methyl]carbamate (PubChem CID 46935213) has the molecular formula C40H66N2O11 and a molecular weight of 750.97 g/mol. Its IUPAC name is [(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] N-[(4-methylphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: [(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] N-[(4-methylphenyl)methyl]carbamate
• PubChem CID: 46935213
• Molecular Formula: C40H66N2O11
• Molecular Weight: 750.97 g/mol
• Exact Mass: 750.47
• IUPAC Name: [(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] N-[(4-methylphenyl)methyl]carbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccc(C)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC)[C@]1(C)O
• InChI: InChI=1S/C40H66N2O11/c1-14-30-40(9,47)35(48-12)25(5)31(43)23(3)20-39(8,49-13)34(53-37-32(44)29(42(10)11)19-24(4)50-37)26(6)33(27(7)36(45)51-30)52-38(46)41-21-28-17-15-22(2)16-18-28/h15-18,23-27,29-30,32-35,37,44,47H,14,19-21H2,1-13H3,(H,41,46)/t23-,24-,25+,26+,27-,29+,30-,32-,33+,34-,35-,37+,39-,40-/m1/s1
• InChIKey: YFVPIUAMOPBQPT-QUVODPKHSA-N
• XLogP: 4.41
• TPSA: 162.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.97
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] N-[(4-methylphenyl)methyl]carbamate?

The IUPAC name of [(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] N-[(4-methylphenyl)methyl]carbamate (CID 46935213) is [(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] N-[(4-methylphenyl)methyl]carbamate.

What is the SMILES notation for [(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] N-[(4-methylphenyl)methyl]carbamate?

The canonical SMILES for [(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] N-[(4-methylphenyl)methyl]carbamate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCc2ccc(C)cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC)[C@]1(C)O.

What is the InChIKey of [(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] N-[(4-methylphenyl)methyl]carbamate?

The InChIKey is YFVPIUAMOPBQPT-QUVODPKHSA-N. The full InChI is InChI=1S/C40H66N2O11/c1-14-30-40(9,47)35(48-12)25(5)31(43)23(3)20-39(8,49-13)34(53-37-32(44)29(42(10)11)19-24(4)50-37)26(6)33(27(7)36(45)51-30)52-38(46)41-21-28-17-15-22(2)16-18-28/h15-18,23-27,29-30,32-35,37,44,47H,14,19-21H2,1-13H3,(H,41,46)/t23-,24-,25+,26+,27-,29+,30-,32-,33+,34-,35-,37+,39-,40-/m1/s1.

What are the key properties of [(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] N-[(4-methylphenyl)methyl]carbamate?

[(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] N-[(4-methylphenyl)methyl]carbamate has a molecular weight of 750.97 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6R,7R,9R,11R,12R,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7,12-dimethoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] N-[(4-methylphenyl)methyl]carbamate is sourced from PubChem (CID 46935213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).