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

C16H27NO3 — CID 123412169

IUPAC(9R,10S,11R)-10-hydroxy-9-(hydroxymethyl)-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one
SMILESCC1=C[C@@H](C)[C@H](O)[C@@H](CO)C=CCCCCC(=O)NC1
InChIInChI=1S/C16H27NO3/c1-12-9-13(2)16(20)14(11-18)7-5-3-4-6-8-15(19)17-10-12/h5,7,9,13-14,16,18,20H,3-4,6,8,10-11H2,1-2H3,(H,17,19)/t13-,14-,16+/m1/s1
InChIKeyAMYZFESNFVNDJL-FMKPAKJESA-N
MW281.40 g/mol
LogP1.78
Rot. Bonds1

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

(9R,10S,11R)-10-hydroxy-9-(hydroxymethyl)-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one (PubChem CID 123412169) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (9R,10S,11R)-10-hydroxy-9-(hydroxymethyl)-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one.

Molecular Properties

Compound Name(9R,10S,11R)-10-hydroxy-9-(hydroxymethyl)-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one
PubChem CID123412169
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name(9R,10S,11R)-10-hydroxy-9-(hydroxymethyl)-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one
SMILESCC1=C[C@@H](C)[C@H](O)[C@@H](CO)C=CCCCCC(=O)NC1
InChIInChI=1S/C16H27NO3/c1-12-9-13(2)16(20)14(11-18)7-5-3-4-6-8-15(19)17-10-12/h5,7,9,13-14,16,18,20H,3-4,6,8,10-11H2,1-2H3,(H,17,19)/t13-,14-,16+/m1/s1
InChIKeyAMYZFESNFVNDJL-FMKPAKJESA-N
XLogP1.78
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (9R,10S,11R)-10-hydroxy-9-(hydroxymethyl)-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one with MolForge

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Related Compounds

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CID 71748735
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CID 163319736
(7E,9S,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one
CID 11300518
N-(3-hydroxypropyl)-3,7,11,15-tetramethylhexadeca-6,10,14-trienamide
CID 54413716
N-(1-hydroxypropyl)-3,7,11,15-tetramethylhexadeca-6,10,14-trienamide
CID 57006527
(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,10S,11R,12Z)-10-hydroxy-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one
CID 67992691
N-[(2Z,4R,5S)-5-hydroxy-6-methoxy-2,4-dimethylocta-2,7-dienyl]hept-6-enamide
CID 88545392
(6E,10E)-N-(1-hydroxypropyl)-3,7,11,15-tetramethylhexadeca-6,10,14-trienamide
CID 88642400
(E,7R,8S)-N-ethyl-8-hydroxy-7-methylnon-3-enamide
CID 88887571

Frequently Asked Questions

What is the IUPAC name of (9R,10S,11R)-10-hydroxy-9-(hydroxymethyl)-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one?
The IUPAC name of (9R,10S,11R)-10-hydroxy-9-(hydroxymethyl)-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one (CID 123412169) is (9R,10S,11R)-10-hydroxy-9-(hydroxymethyl)-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one.
What is the SMILES notation for (9R,10S,11R)-10-hydroxy-9-(hydroxymethyl)-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one?
The canonical SMILES for (9R,10S,11R)-10-hydroxy-9-(hydroxymethyl)-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one is CC1=C[C@@H](C)[C@H](O)[C@@H](CO)C=CCCCCC(=O)NC1.
What is the InChIKey of (9R,10S,11R)-10-hydroxy-9-(hydroxymethyl)-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one?
The InChIKey is AMYZFESNFVNDJL-FMKPAKJESA-N. The full InChI is InChI=1S/C16H27NO3/c1-12-9-13(2)16(20)14(11-18)7-5-3-4-6-8-15(19)17-10-12/h5,7,9,13-14,16,18,20H,3-4,6,8,10-11H2,1-2H3,(H,17,19)/t13-,14-,16+/m1/s1.
What are the key properties of (9R,10S,11R)-10-hydroxy-9-(hydroxymethyl)-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one?
(9R,10S,11R)-10-hydroxy-9-(hydroxymethyl)-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one has a molecular weight of 281.40 g/mol, XLogP of 1.78, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10S,11R)-10-hydroxy-9-(hydroxymethyl)-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one is sourced from PubChem (CID 123412169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).