1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-(2-pyrimidin-2-ylsulfanylacetyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone

C25H42N4O7S — CID 155998244

About 1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-(2-pyrimidin-2-ylsulfanylacetyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone

1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-(2-pyrimidin-2-ylsulfanylacetyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone (PubChem CID 155998244) has the molecular formula C25H42N4O7S and a molecular weight of 542.70 g/mol. Its IUPAC name is 1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-(2-pyrimidin-2-ylsulfanylacetyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-(2-pyrimidin-2-ylsulfanylacetyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone
• PubChem CID: 155998244
• Molecular Formula: C25H42N4O7S
• Molecular Weight: 542.70 g/mol
• Exact Mass: 542.28
• IUPAC Name: 1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-(2-pyrimidin-2-ylsulfanylacetyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone
• SMILES: COCC(=O)N1C[C@H](CC(C)C)N(C(=O)CSc2ncccn2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)C1
• InChI: InChI=1S/C25H42N4O7S/c1-18(2)12-19-13-28(22(31)16-34-3)14-21(35-4)24(33)20(30)15-36-11-6-5-10-29(19)23(32)17-37-25-26-8-7-9-27-25/h7-9,18-21,24,30,33H,5-6,10-17H2,1-4H3/t19-,20+,21+,24+/m0/s1
• InChIKey: ZSYJDFHBUWSPBK-FBHSLPMESA-N
• XLogP: 0.83
• TPSA: 134.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.70
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-(2-pyrimidin-2-ylsulfanylacetyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone?

The IUPAC name of 1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-(2-pyrimidin-2-ylsulfanylacetyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone (CID 155998244) is 1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-(2-pyrimidin-2-ylsulfanylacetyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone.

What is the SMILES notation for 1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-(2-pyrimidin-2-ylsulfanylacetyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone?

The canonical SMILES for 1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-(2-pyrimidin-2-ylsulfanylacetyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone is COCC(=O)N1C[C@H](CC(C)C)N(C(=O)CSc2ncccn2)CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)C1.

What is the InChIKey of 1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-(2-pyrimidin-2-ylsulfanylacetyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone?

The InChIKey is ZSYJDFHBUWSPBK-FBHSLPMESA-N. The full InChI is InChI=1S/C25H42N4O7S/c1-18(2)12-19-13-28(22(31)16-34-3)14-21(35-4)24(33)20(30)15-36-11-6-5-10-29(19)23(32)17-37-25-26-8-7-9-27-25/h7-9,18-21,24,30,33H,5-6,10-17H2,1-4H3/t19-,20+,21+,24+/m0/s1.

What are the key properties of 1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-(2-pyrimidin-2-ylsulfanylacetyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone?

1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-(2-pyrimidin-2-ylsulfanylacetyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone has a molecular weight of 542.70 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-(2-pyrimidin-2-ylsulfanylacetyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone is sourced from PubChem (CID 155998244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).