(9S,10S,11R)-9-methoxy-11,13-dimethyl-2-(trifluoromethyl)-1-azacyclotetradeca-7,12-diene-2,10-diol

C17H28F3NO3 — CID 123987855

IUPAC(9S,10S,11R)-9-methoxy-11,13-dimethyl-2-(trifluoromethyl)-1-azacyclotetradeca-7,12-diene-2,10-diol
SMILESCO[C@H]1C=CCCCCC(O)(C(F)(F)F)NCC(C)=C[C@@H](C)[C@@H]1O
InChIInChI=1S/C17H28F3NO3/c1-12-10-13(2)15(22)14(24-3)8-6-4-5-7-9-16(23,21-11-12)17(18,19)20/h6,8,10,13-15,21-23H,4-5,7,9,11H2,1-3H3/t13-,14+,15+,16?/m1/s1
InChIKeyMWNSJOIFEKLVNH-WTPYQEHOSA-N
MW351.41 g/mol
LogP2.92
Rot. Bonds1

About (9S,10S,11R)-9-methoxy-11,13-dimethyl-2-(trifluoromethyl)-1-azacyclotetradeca-7,12-diene-2,10-diol

(9S,10S,11R)-9-methoxy-11,13-dimethyl-2-(trifluoromethyl)-1-azacyclotetradeca-7,12-diene-2,10-diol (PubChem CID 123987855) has the molecular formula C17H28F3NO3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (9S,10S,11R)-9-methoxy-11,13-dimethyl-2-(trifluoromethyl)-1-azacyclotetradeca-7,12-diene-2,10-diol.

Molecular Properties

Compound Name(9S,10S,11R)-9-methoxy-11,13-dimethyl-2-(trifluoromethyl)-1-azacyclotetradeca-7,12-diene-2,10-diol
PubChem CID123987855
Molecular FormulaC17H28F3NO3
Molecular Weight351.41 g/mol
Exact Mass351.20
IUPAC Name(9S,10S,11R)-9-methoxy-11,13-dimethyl-2-(trifluoromethyl)-1-azacyclotetradeca-7,12-diene-2,10-diol
SMILESCO[C@H]1C=CCCCCC(O)(C(F)(F)F)NCC(C)=C[C@@H](C)[C@@H]1O
InChIInChI=1S/C17H28F3NO3/c1-12-10-13(2)15(22)14(24-3)8-6-4-5-7-9-16(23,21-11-12)17(18,19)20/h6,8,10,13-15,21-23H,4-5,7,9,11H2,1-3H3/t13-,14+,15+,16?/m1/s1
InChIKeyMWNSJOIFEKLVNH-WTPYQEHOSA-N
XLogP2.92
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7E,9S,10S,11R,12Z)-9-methoxy-11,13-dimethyl-2-(trifluoromethyl)-1-azacyclotetradeca-7,12-diene-2,10-diol
CID 58488357
(7E,10S,11R,12Z)-9-methoxy-11,13-dimethyl-2-(trifluoromethyl)-1-azacyclotetradeca-7,12-diene-2,10-diol
CID 68223998
(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-6-ol
CID 71236092
7-Methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-6-ol
CID 78044110
(3Z,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-6-ol
CID 160027783

Frequently Asked Questions

What is the IUPAC name of (9S,10S,11R)-9-methoxy-11,13-dimethyl-2-(trifluoromethyl)-1-azacyclotetradeca-7,12-diene-2,10-diol?
The IUPAC name of (9S,10S,11R)-9-methoxy-11,13-dimethyl-2-(trifluoromethyl)-1-azacyclotetradeca-7,12-diene-2,10-diol (CID 123987855) is (9S,10S,11R)-9-methoxy-11,13-dimethyl-2-(trifluoromethyl)-1-azacyclotetradeca-7,12-diene-2,10-diol.
What is the SMILES notation for (9S,10S,11R)-9-methoxy-11,13-dimethyl-2-(trifluoromethyl)-1-azacyclotetradeca-7,12-diene-2,10-diol?
The canonical SMILES for (9S,10S,11R)-9-methoxy-11,13-dimethyl-2-(trifluoromethyl)-1-azacyclotetradeca-7,12-diene-2,10-diol is CO[C@H]1C=CCCCCC(O)(C(F)(F)F)NCC(C)=C[C@@H](C)[C@@H]1O.
What is the InChIKey of (9S,10S,11R)-9-methoxy-11,13-dimethyl-2-(trifluoromethyl)-1-azacyclotetradeca-7,12-diene-2,10-diol?
The InChIKey is MWNSJOIFEKLVNH-WTPYQEHOSA-N. The full InChI is InChI=1S/C17H28F3NO3/c1-12-10-13(2)15(22)14(24-3)8-6-4-5-7-9-16(23,21-11-12)17(18,19)20/h6,8,10,13-15,21-23H,4-5,7,9,11H2,1-3H3/t13-,14+,15+,16?/m1/s1.
What are the key properties of (9S,10S,11R)-9-methoxy-11,13-dimethyl-2-(trifluoromethyl)-1-azacyclotetradeca-7,12-diene-2,10-diol?
(9S,10S,11R)-9-methoxy-11,13-dimethyl-2-(trifluoromethyl)-1-azacyclotetradeca-7,12-diene-2,10-diol has a molecular weight of 351.41 g/mol, XLogP of 2.92, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10S,11R)-9-methoxy-11,13-dimethyl-2-(trifluoromethyl)-1-azacyclotetradeca-7,12-diene-2,10-diol is sourced from PubChem (CID 123987855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).