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

C26H49N3O7 — CID 155997424

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

1-[(7S,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(3-methyloxetan-3-yl)methyl]amino]ethanone (PubChem CID 155997424) has the molecular formula C26H49N3O7 and a molecular weight of 515.69 g/mol. Its IUPAC name is 1-[(7S,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(3-methyloxetan-3-yl)methyl]amino]ethanone.

Molecular Properties

• Compound Name: 1-[(7S,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(3-methyloxetan-3-yl)methyl]amino]ethanone
• PubChem CID: 155997424
• Molecular Formula: C26H49N3O7
• Molecular Weight: 515.69 g/mol
• Exact Mass: 515.36
• IUPAC Name: 1-[(7S,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(3-methyloxetan-3-yl)methyl]amino]ethanone
• SMILES: CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)CN(C)CC2(C)COC2)CCCCOC[C@@H](O)[C@H]1O
• InChI: InChI=1S/C26H49N3O7/c1-19(2)11-21-12-28(20(3)30)13-23(34-6)25(33)22(31)15-35-10-8-7-9-29(21)24(32)14-27(5)16-26(4)17-36-18-26/h19,21-23,25,31,33H,7-18H2,1-6H3/t21-,22+,23+,25+/m0/s1
• InChIKey: LEEITCLZXRXUNQ-XJTUCQONSA-N
• XLogP: 0.59
• TPSA: 112.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.69
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(7S,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(3-methyloxetan-3-yl)methyl]amino]ethanone (CID 155997424) is 1-[(7S,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(3-methyloxetan-3-yl)methyl]amino]ethanone.

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

The canonical SMILES for 1-[(7S,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(3-methyloxetan-3-yl)methyl]amino]ethanone is CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)CN(C)CC2(C)COC2)CCCCOC[C@@H](O)[C@H]1O.

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

The InChIKey is LEEITCLZXRXUNQ-XJTUCQONSA-N. The full InChI is InChI=1S/C26H49N3O7/c1-19(2)11-21-12-28(20(3)30)13-23(34-6)25(33)22(31)15-35-10-8-7-9-29(21)24(32)14-27(5)16-26(4)17-36-18-26/h19,21-23,25,31,33H,7-18H2,1-6H3/t21-,22+,23+,25+/m0/s1.

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

1-[(7S,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(3-methyloxetan-3-yl)methyl]amino]ethanone has a molecular weight of 515.69 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7S,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(3-methyloxetan-3-yl)methyl]amino]ethanone is sourced from PubChem (CID 155997424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).