quinolin-4-ylmethyl N-[2-[(2R,3S,5R,7R,9R,11S)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]carbamate

C48H75N3O15 — CID 91276734

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

quinolin-4-ylmethyl N-[2-[(2R,3S,5R,7R,9R,11S)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]carbamate (PubChem CID 91276734) has the molecular formula C48H75N3O15 and a molecular weight of 934.13 g/mol. Its IUPAC name is quinolin-4-ylmethyl N-[2-[(2R,3S,5R,7R,9R,11S)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: quinolin-4-ylmethyl N-[2-[(2R,3S,5R,7R,9R,11S)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]carbamate
• PubChem CID: 91276734
• Molecular Formula: C48H75N3O15
• Molecular Weight: 934.13 g/mol
• Exact Mass: 933.52
• IUPAC Name: quinolin-4-ylmethyl N-[2-[(2R,3S,5R,7R,9R,11S)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]carbamate
• SMILES: COC1(C)CC(OC2C(C)C(=O)O[C@H](CCNC(=O)OCc3ccnc4ccccc34)[C@@](C)(O)C(O)[C@@H](C)C(=O)[C@H](C)C[C@@](C)(O)C(OC3OC(C)CC(N(C)C)C3O)[C@H]2C)OC(C)C1O
• InChI: InChI=1S/C48H75N3O15/c1-25-22-46(7,58)42(66-44-38(53)34(51(10)11)21-26(2)62-44)28(4)39(65-36-23-47(8,60-12)41(55)30(6)63-36)29(5)43(56)64-35(48(9,59)40(54)27(3)37(25)52)18-20-50-45(57)61-24-31-17-19-49-33-16-14-13-15-32(31)33/h13-17,19,25-30,34-36,38-42,44,53-55,58-59H,18,20-24H2,1-12H3,(H,50,57)/t25-,26?,27+,28+,29?,30?,34?,35-,36?,38?,39?,40?,41?,42?,44?,46-,47?,48-/m1/s1
• InChIKey: XYLHIFFWXWAWRS-AMXKXKPDSA-N
• XLogP: 3.24
• TPSA: 245.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.13
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of quinolin-4-ylmethyl N-[2-[(2R,3S,5R,7R,9R,11S)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]carbamate (CID 91276734) is quinolin-4-ylmethyl N-[2-[(2R,3S,5R,7R,9R,11S)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]carbamate.

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

The canonical SMILES for quinolin-4-ylmethyl N-[2-[(2R,3S,5R,7R,9R,11S)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]carbamate is COC1(C)CC(OC2C(C)C(=O)O[C@H](CCNC(=O)OCc3ccnc4ccccc34)[C@@](C)(O)C(O)[C@@H](C)C(=O)[C@H](C)C[C@@](C)(O)C(OC3OC(C)CC(N(C)C)C3O)[C@H]2C)OC(C)C1O.

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

The InChIKey is XYLHIFFWXWAWRS-AMXKXKPDSA-N. The full InChI is InChI=1S/C48H75N3O15/c1-25-22-46(7,58)42(66-44-38(53)34(51(10)11)21-26(2)62-44)28(4)39(65-36-23-47(8,60-12)41(55)30(6)63-36)29(5)43(56)64-35(48(9,59)40(54)27(3)37(25)52)18-20-50-45(57)61-24-31-17-19-49-33-16-14-13-15-32(31)33/h13-17,19,25-30,34-36,38-42,44,53-55,58-59H,18,20-24H2,1-12H3,(H,50,57)/t25-,26?,27+,28+,29?,30?,34?,35-,36?,38?,39?,40?,41?,42?,44?,46-,47?,48-/m1/s1.

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

quinolin-4-ylmethyl N-[2-[(2R,3S,5R,7R,9R,11S)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]carbamate has a molecular weight of 934.13 g/mol, XLogP of 3.24, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for quinolin-4-ylmethyl N-[2-[(2R,3S,5R,7R,9R,11S)-10-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,9-trihydroxy-12-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]carbamate is sourced from PubChem (CID 91276734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).