N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-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-5,7,9,11,13-pentamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]-2-(3-thiophen-2-ylphenyl)acetamide

C48H74N2O14S — CID 163825080

About N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-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-5,7,9,11,13-pentamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]-2-(3-thiophen-2-ylphenyl)acetamide

N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-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-5,7,9,11,13-pentamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]-2-(3-thiophen-2-ylphenyl)acetamide (PubChem CID 163825080) has the molecular formula C48H74N2O14S and a molecular weight of 935.19 g/mol. Its IUPAC name is N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-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-5,7,9,11,13-pentamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]-2-(3-thiophen-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-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-5,7,9,11,13-pentamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]-2-(3-thiophen-2-ylphenyl)acetamide
• PubChem CID: 163825080
• Molecular Formula: C48H74N2O14S
• Molecular Weight: 935.19 g/mol
• Exact Mass: 934.49
• IUPAC Name: N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-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-5,7,9,11,13-pentamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]-2-(3-thiophen-2-ylphenyl)acetamide
• SMILES: COC1(C)CC(O[C@H]2[C@H](C)[C@@H](OC3OC(C)CC(N(C)C)C3O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](O)[C@@H](CCNC(=O)Cc3cccc(-c4cccs4)c3)OC(=O)[C@@H]2C)OC(C)C1O
• InChI: InChI=1S/C48H74N2O14S/c1-25-23-47(7,58)44(64-46-40(54)33(50(9)10)20-26(2)60-46)28(4)42(63-37-24-48(8,59-11)43(56)30(6)61-37)29(5)45(57)62-34(41(55)39(53)27(3)38(25)52)17-18-49-36(51)22-31-14-12-15-32(21-31)35-16-13-19-65-35/h12-16,19,21,25-30,33-34,37,39-44,46,53-56,58H,17-18,20,22-24H2,1-11H3,(H,49,51)/t25-,26?,27+,28+,29-,30?,33?,34-,37?,39-,40?,41-,42+,43?,44-,46?,47-,48?/m1/s1
• InChIKey: NYTZKVXDLPDNBM-HJGBGANCSA-N
• XLogP: 3.46
• TPSA: 223.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.19
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-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-5,7,9,11,13-pentamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]-2-(3-thiophen-2-ylphenyl)acetamide?

The IUPAC name of N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-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-5,7,9,11,13-pentamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]-2-(3-thiophen-2-ylphenyl)acetamide (CID 163825080) is N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-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-5,7,9,11,13-pentamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]-2-(3-thiophen-2-ylphenyl)acetamide.

What is the SMILES notation for N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-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-5,7,9,11,13-pentamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]-2-(3-thiophen-2-ylphenyl)acetamide?

The canonical SMILES for N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-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-5,7,9,11,13-pentamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]-2-(3-thiophen-2-ylphenyl)acetamide is COC1(C)CC(O[C@H]2[C@H](C)[C@@H](OC3OC(C)CC(N(C)C)C3O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](O)[C@@H](CCNC(=O)Cc3cccc(-c4cccs4)c3)OC(=O)[C@@H]2C)OC(C)C1O.

What is the InChIKey of N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-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-5,7,9,11,13-pentamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]-2-(3-thiophen-2-ylphenyl)acetamide?

The InChIKey is NYTZKVXDLPDNBM-HJGBGANCSA-N. The full InChI is InChI=1S/C48H74N2O14S/c1-25-23-47(7,58)44(64-46-40(54)33(50(9)10)20-26(2)60-46)28(4)42(63-37-24-48(8,59-11)43(56)30(6)61-37)29(5)45(57)62-34(41(55)39(53)27(3)38(25)52)17-18-49-36(51)22-31-14-12-15-32(21-31)35-16-13-19-65-35/h12-16,19,21,25-30,33-34,37,39-44,46,53-56,58H,17-18,20,22-24H2,1-11H3,(H,49,51)/t25-,26?,27+,28+,29-,30?,33?,34-,37?,39-,40?,41-,42+,43?,44-,46?,47-,48?/m1/s1.

What are the key properties of N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-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-5,7,9,11,13-pentamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]-2-(3-thiophen-2-ylphenyl)acetamide?

N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-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-5,7,9,11,13-pentamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]-2-(3-thiophen-2-ylphenyl)acetamide has a molecular weight of 935.19 g/mol, XLogP of 3.46, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R,3S,4R,5R,7R,9R,10R,11S,12S,13R)-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-5,7,9,11,13-pentamethyl-6,14-dioxo-oxacyclotetradec-2-yl]ethyl]-2-(3-thiophen-2-ylphenyl)acetamide is sourced from PubChem (CID 163825080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).