(9S,10S)-10-hydroxy-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one

C16H27NO3 — CID 123665512

IUPAC(9S,10S)-10-hydroxy-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one
SMILESCO[C@H]1C=CCCCCC(=O)NCC(C)=CC(C)[C@@H]1O
InChIInChI=1S/C16H27NO3/c1-12-10-13(2)16(19)14(20-3)8-6-4-5-7-9-15(18)17-11-12/h6,8,10,13-14,16,19H,4-5,7,9,11H2,1-3H3,(H,17,18)/t13?,14-,16-/m0/s1
InChIKeyIOJLFLBSAYDJAK-DSUHRAPHSA-N
MW281.40 g/mol
LogP2.19
Rot. Bonds1

About (9S,10S)-10-hydroxy-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one

(9S,10S)-10-hydroxy-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one (PubChem CID 123665512) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (9S,10S)-10-hydroxy-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one.

Molecular Properties

Compound Name(9S,10S)-10-hydroxy-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one
PubChem CID123665512
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name(9S,10S)-10-hydroxy-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one
SMILESCO[C@H]1C=CCCCCC(=O)NCC(C)=CC(C)[C@@H]1O
InChIInChI=1S/C16H27NO3/c1-12-10-13(2)16(19)14(20-3)8-6-4-5-7-9-15(18)17-11-12/h6,8,10,13-14,16,19H,4-5,7,9,11H2,1-3H3,(H,17,18)/t13?,14-,16-/m0/s1
InChIKeyIOJLFLBSAYDJAK-DSUHRAPHSA-N
XLogP2.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one
CID 11300518
(7E,9S,10S,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one
CID 58516352
(7E,9S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one
CID 58811357
(7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one
CID 58811364
(7E,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one
CID 67992691
(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-1,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one
CID 71236087
(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-6-ol
CID 71236092
(6E,8S,9S,10R,11Z)-9-hydroxy-8-methoxy-10,12-dimethyl-1-azacyclotrideca-6,11-dien-2-one
CID 71236094
1-[(3Z,5R,6S,7S,8E)-6-hydroxy-7-methoxy-3,5-dimethyl-1-azacyclotetradeca-3,8-dien-1-yl]ethanone
CID 71236097
(4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethyl-1-azacyclotetradeca-4,9-dien-2-one
CID 71236098
(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-dien-4-one
CID 71236101
10-Hydroxy-9-methoxy-1,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one
CID 78044107

Frequently Asked Questions

What is the IUPAC name of (9S,10S)-10-hydroxy-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one?
The IUPAC name of (9S,10S)-10-hydroxy-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one (CID 123665512) is (9S,10S)-10-hydroxy-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one.
What is the SMILES notation for (9S,10S)-10-hydroxy-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one?
The canonical SMILES for (9S,10S)-10-hydroxy-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one is CO[C@H]1C=CCCCCC(=O)NCC(C)=CC(C)[C@@H]1O.
What is the InChIKey of (9S,10S)-10-hydroxy-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one?
The InChIKey is IOJLFLBSAYDJAK-DSUHRAPHSA-N. The full InChI is InChI=1S/C16H27NO3/c1-12-10-13(2)16(19)14(20-3)8-6-4-5-7-9-15(18)17-11-12/h6,8,10,13-14,16,19H,4-5,7,9,11H2,1-3H3,(H,17,18)/t13?,14-,16-/m0/s1.
What are the key properties of (9S,10S)-10-hydroxy-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one?
(9S,10S)-10-hydroxy-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one has a molecular weight of 281.40 g/mol, XLogP of 2.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10S)-10-hydroxy-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one is sourced from PubChem (CID 123665512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).