(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-1,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one

C17H29NO3 — CID 71236087

IUPAC(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-1,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one
SMILESCO[C@H]1/C=C/CCCCC(=O)N(C)C/C(C)=C\[C@@H](C)[C@@H]1O
InChIInChI=1S/C17H29NO3/c1-13-11-14(2)17(20)15(21-4)9-7-5-6-8-10-16(19)18(3)12-13/h7,9,11,14-15,17,20H,5-6,8,10,12H2,1-4H3/b9-7+,13-11-/t14-,15+,17+/m1/s1
InChIKeyIWUAEBUWJXQJBZ-BALSKXINSA-N
MW295.42 g/mol
LogP2.53
Rot. Bonds1

About (7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-1,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one

(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-1,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one (PubChem CID 71236087) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is (7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-1,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one.

Molecular Properties

Compound Name(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-1,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one
PubChem CID71236087
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-1,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one
SMILESCO[C@H]1/C=C/CCCCC(=O)N(C)C/C(C)=C\[C@@H](C)[C@@H]1O
InChIInChI=1S/C17H29NO3/c1-13-11-14(2)17(20)15(21-4)9-7-5-6-8-10-16(19)18(3)12-13/h7,9,11,14-15,17,20H,5-6,8,10,12H2,1-4H3/b9-7+,13-11-/t14-,15+,17+/m1/s1
InChIKeyIWUAEBUWJXQJBZ-BALSKXINSA-N
XLogP2.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-1,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one?
The IUPAC name of (7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-1,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one (CID 71236087) is (7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-1,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one.
What is the SMILES notation for (7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-1,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one?
The canonical SMILES for (7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-1,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one is CO[C@H]1/C=C/CCCCC(=O)N(C)C/C(C)=C\[C@@H](C)[C@@H]1O.
What is the InChIKey of (7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-1,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one?
The InChIKey is IWUAEBUWJXQJBZ-BALSKXINSA-N. The full InChI is InChI=1S/C17H29NO3/c1-13-11-14(2)17(20)15(21-4)9-7-5-6-8-10-16(19)18(3)12-13/h7,9,11,14-15,17,20H,5-6,8,10,12H2,1-4H3/b9-7+,13-11-/t14-,15+,17+/m1/s1.
What are the key properties of (7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-1,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one?
(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-1,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one has a molecular weight of 295.42 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-1,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one is sourced from PubChem (CID 71236087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).