1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-[4-(trifluoromethyl)benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone

C26H39F3N2O6 — CID 155996997

IUPAC1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-[4-(trifluoromethyl)benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
SMILESCO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)c2ccc(C(F)(F)F)cc2)CCCCOC[C@@H](O)[C@H]1O
InChIInChI=1S/C26H39F3N2O6/c1-17(2)13-21-14-30(18(3)32)15-23(36-4)24(34)22(33)16-37-12-6-5-11-31(21)25(35)19-7-9-20(10-8-19)26(27,28)29/h7-10,17,21-24,33-34H,5-6,11-16H2,1-4H3/t21-,22+,23+,24+/m0/s1
InChIKeySIPDYSXGZZQQQM-OLKYXYMISA-N
MW532.60 g/mol
LogP2.96
Rot. Bonds4

About 1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-[4-(trifluoromethyl)benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone

1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-[4-(trifluoromethyl)benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone (PubChem CID 155996997) has the molecular formula C26H39F3N2O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is 1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-[4-(trifluoromethyl)benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone.

Molecular Properties

Compound Name1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-[4-(trifluoromethyl)benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
PubChem CID155996997
Molecular FormulaC26H39F3N2O6
Molecular Weight532.60 g/mol
Exact Mass532.28
IUPAC Name1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-[4-(trifluoromethyl)benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
SMILESCO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)c2ccc(C(F)(F)F)cc2)CCCCOC[C@@H](O)[C@H]1O
InChIInChI=1S/C26H39F3N2O6/c1-17(2)13-21-14-30(18(3)32)15-23(36-4)24(34)22(33)16-37-12-6-5-11-31(21)25(35)19-7-9-20(10-8-19)26(27,28)29/h7-10,17,21-24,33-34H,5-6,11-16H2,1-4H3/t21-,22+,23+,24+/m0/s1
InChIKeySIPDYSXGZZQQQM-OLKYXYMISA-N
XLogP2.96
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-[4-(trifluoromethyl)benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-[4-(trifluoromethyl)benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
The IUPAC name of 1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-[4-(trifluoromethyl)benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone (CID 155996997) is 1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-[4-(trifluoromethyl)benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone.
What is the SMILES notation for 1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-[4-(trifluoromethyl)benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
The canonical SMILES for 1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-[4-(trifluoromethyl)benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone is CO[C@@H]1CN(C(C)=O)C[C@H](CC(C)C)N(C(=O)c2ccc(C(F)(F)F)cc2)CCCCOC[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-[4-(trifluoromethyl)benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
The InChIKey is SIPDYSXGZZQQQM-OLKYXYMISA-N. The full InChI is InChI=1S/C26H39F3N2O6/c1-17(2)13-21-14-30(18(3)32)15-23(36-4)24(34)22(33)16-37-12-6-5-11-31(21)25(35)19-7-9-20(10-8-19)26(27,28)29/h7-10,17,21-24,33-34H,5-6,11-16H2,1-4H3/t21-,22+,23+,24+/m0/s1.
What are the key properties of 1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-[4-(trifluoromethyl)benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-[4-(trifluoromethyl)benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone has a molecular weight of 532.60 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-[4-(trifluoromethyl)benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone is sourced from PubChem (CID 155996997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).