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

C27H49N5O6 — CID 155997454

IUPAC1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[3-(2-methylimidazol-1-yl)propylamino]ethanone
SMILESCO[C@@H]1CN(C(C)=O)C[C@@H](CC(C)C)N(C(=O)CNCCCn2ccnc2C)CCCCOC[C@@H](O)[C@H]1O
InChIInChI=1S/C27H49N5O6/c1-20(2)15-23-17-31(22(4)33)18-25(37-5)27(36)24(34)19-38-14-7-6-12-32(23)26(35)16-28-9-8-11-30-13-10-29-21(30)3/h10,13,20,23-25,27-28,34,36H,6-9,11-12,14-19H2,1-5H3/t23-,24-,25-,27-/m1/s1
InChIKeyMJBDKELNXMQZFQ-DLGLWYJGSA-N
MW539.72 g/mol
LogP0.81
Rot. Bonds9

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

1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[3-(2-methylimidazol-1-yl)propylamino]ethanone (PubChem CID 155997454) has the molecular formula C27H49N5O6 and a molecular weight of 539.72 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-[3-(2-methylimidazol-1-yl)propylamino]ethanone.

Molecular Properties

Compound Name1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[3-(2-methylimidazol-1-yl)propylamino]ethanone
PubChem CID155997454
Molecular FormulaC27H49N5O6
Molecular Weight539.72 g/mol
Exact Mass539.37
IUPAC Name1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[3-(2-methylimidazol-1-yl)propylamino]ethanone
SMILESCO[C@@H]1CN(C(C)=O)C[C@@H](CC(C)C)N(C(=O)CNCCCn2ccnc2C)CCCCOC[C@@H](O)[C@H]1O
InChIInChI=1S/C27H49N5O6/c1-20(2)15-23-17-31(22(4)33)18-25(37-5)27(36)24(34)19-38-14-7-6-12-32(23)26(35)16-28-9-8-11-30-13-10-29-21(30)3/h10,13,20,23-25,27-28,34,36H,6-9,11-12,14-19H2,1-5H3/t23-,24-,25-,27-/m1/s1
InChIKeyMJBDKELNXMQZFQ-DLGLWYJGSA-N
XLogP0.81
TPSA129.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.72
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[3-(2-methylimidazol-1-yl)propylamino]ethanone with MolForge

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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-[3-(2-methylimidazol-1-yl)propylamino]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-[3-(2-methylimidazol-1-yl)propylamino]ethanone (CID 155997454) is 1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[3-(2-methylimidazol-1-yl)propylamino]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-[3-(2-methylimidazol-1-yl)propylamino]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-[3-(2-methylimidazol-1-yl)propylamino]ethanone is CO[C@@H]1CN(C(C)=O)C[C@@H](CC(C)C)N(C(=O)CNCCCn2ccnc2C)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-[3-(2-methylimidazol-1-yl)propylamino]ethanone?
The InChIKey is MJBDKELNXMQZFQ-DLGLWYJGSA-N. The full InChI is InChI=1S/C27H49N5O6/c1-20(2)15-23-17-31(22(4)33)18-25(37-5)27(36)24(34)19-38-14-7-6-12-32(23)26(35)16-28-9-8-11-30-13-10-29-21(30)3/h10,13,20,23-25,27-28,34,36H,6-9,11-12,14-19H2,1-5H3/t23-,24-,25-,27-/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-[3-(2-methylimidazol-1-yl)propylamino]ethanone?
1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[3-(2-methylimidazol-1-yl)propylamino]ethanone has a molecular weight of 539.72 g/mol, XLogP of 0.81, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-[3-(2-methylimidazol-1-yl)propylamino]ethanone is sourced from PubChem (CID 155997454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).