1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]ethanone

C25H45N5O7 — CID 155997457

About 1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]ethanone

1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]ethanone (PubChem CID 155997457) has the molecular formula C25H45N5O7 and a molecular weight of 527.66 g/mol. Its IUPAC name is 1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]ethanone.

Molecular Properties

• Compound Name: 1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]ethanone
• PubChem CID: 155997457
• Molecular Formula: C25H45N5O7
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.33
• IUPAC Name: 1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]ethanone
• SMILES: CO[C@@H]1CN(C(C)=O)C[C@@H](CC(C)C)N(C(=O)CN(C)Cc2nonc2C)CCCCOC[C@@H](O)[C@H]1O
• InChI: InChI=1S/C25H45N5O7/c1-17(2)11-20-12-29(19(4)31)14-23(35-6)25(34)22(32)16-36-10-8-7-9-30(20)24(33)15-28(5)13-21-18(3)26-37-27-21/h17,20,22-23,25,32,34H,7-16H2,1-6H3/t20-,22-,23-,25-/m1/s1
• InChIKey: FKIMWMIKTCRUFH-HBAHCVPVSA-N
• XLogP: 0.45
• TPSA: 141.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]ethanone?

The IUPAC name of 1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]ethanone (CID 155997457) is 1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]ethanone.

What is the SMILES notation for 1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]ethanone?

The canonical SMILES for 1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]ethanone is CO[C@@H]1CN(C(C)=O)C[C@@H](CC(C)C)N(C(=O)CN(C)Cc2nonc2C)CCCCOC[C@@H](O)[C@H]1O.

What is the InChIKey of 1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]ethanone?

The InChIKey is FKIMWMIKTCRUFH-HBAHCVPVSA-N. The full InChI is InChI=1S/C25H45N5O7/c1-17(2)11-20-12-29(19(4)31)14-23(35-6)25(34)22(32)16-36-10-8-7-9-30(20)24(33)15-28(5)13-21-18(3)26-37-27-21/h17,20,22-23,25,32,34H,7-16H2,1-6H3/t20-,22-,23-,25-/m1/s1.

What are the key properties of 1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]ethanone?

1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]ethanone has a molecular weight of 527.66 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]ethanone is sourced from PubChem (CID 155997457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).