1-[(12S,13S,14S)-13,14-dihydroxy-6-(1H-imidazol-2-ylmethyl)-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone

C19H34N4O5 — CID 155995720

IUPAC1-[(12S,13S,14S)-13,14-dihydroxy-6-(1H-imidazol-2-ylmethyl)-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
SMILESCO[C@H]1CN(C(C)=O)CCCN(Cc2ncc[nH]2)CCCCOC[C@H](O)[C@@H]1O
InChIInChI=1S/C19H34N4O5/c1-15(24)23-10-5-9-22(13-18-20-6-7-21-18)8-3-4-11-28-14-16(25)19(26)17(12-23)27-2/h6-7,16-17,19,25-26H,3-5,8-14H2,1-2H3,(H,20,21)/t16-,17-,19-/m0/s1
InChIKeyQJEWGAUWZNKPCY-LNLFQRSKSA-N
MW398.50 g/mol
LogP-0.00
Rot. Bonds3

About 1-[(12S,13S,14S)-13,14-dihydroxy-6-(1H-imidazol-2-ylmethyl)-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone

1-[(12S,13S,14S)-13,14-dihydroxy-6-(1H-imidazol-2-ylmethyl)-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone (PubChem CID 155995720) has the molecular formula C19H34N4O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[(12S,13S,14S)-13,14-dihydroxy-6-(1H-imidazol-2-ylmethyl)-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone.

Molecular Properties

Compound Name1-[(12S,13S,14S)-13,14-dihydroxy-6-(1H-imidazol-2-ylmethyl)-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
PubChem CID155995720
Molecular FormulaC19H34N4O5
Molecular Weight398.50 g/mol
Exact Mass398.25
IUPAC Name1-[(12S,13S,14S)-13,14-dihydroxy-6-(1H-imidazol-2-ylmethyl)-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
SMILESCO[C@H]1CN(C(C)=O)CCCN(Cc2ncc[nH]2)CCCCOC[C@H](O)[C@@H]1O
InChIInChI=1S/C19H34N4O5/c1-15(24)23-10-5-9-22(13-18-20-6-7-21-18)8-3-4-11-28-14-16(25)19(26)17(12-23)27-2/h6-7,16-17,19,25-26H,3-5,8-14H2,1-2H3,(H,20,21)/t16-,17-,19-/m0/s1
InChIKeyQJEWGAUWZNKPCY-LNLFQRSKSA-N
XLogP-0.00
TPSA111.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(12S,13S,14S)-13,14-dihydroxy-6-(1H-imidazol-2-ylmethyl)-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone with MolForge

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Related Compounds

1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(pyridin-4-ylmethyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
CID 155998037
1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methylpyrazine-2-carbonyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
CID 155998068
1-[(12S,13S,14S)-6-[2-(difluoromethyl)pyrazole-3-carbonyl]-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
CID 155995690
2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(2,3-dimethylphenyl)acetamide
CID 155995745
2-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 155995744
1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methoxybenzoyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
CID 155995669
1-[(11R,12R,13R)-12,13-dihydroxy-6-[[2-(methylamino)-3-pyridinyl]methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
CID 155998215
ethane;1-(1H-imidazol-2-ylmethyl)piperidine
CID 145119254
1-[(11R,12R,13R)-12,13-dihydroxy-6-[(3-methoxyphenyl)methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
CID 155998214
1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-pyridin-2-ylethanone
CID 155998182
1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-(3-hydroxyazetidin-1-yl)ethanone
CID 155997441
(2R)-1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-amino-3-methylbutan-1-one
CID 155997132

Frequently Asked Questions

What is the IUPAC name of 1-[(12S,13S,14S)-13,14-dihydroxy-6-(1H-imidazol-2-ylmethyl)-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone?
The IUPAC name of 1-[(12S,13S,14S)-13,14-dihydroxy-6-(1H-imidazol-2-ylmethyl)-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone (CID 155995720) is 1-[(12S,13S,14S)-13,14-dihydroxy-6-(1H-imidazol-2-ylmethyl)-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone.
What is the SMILES notation for 1-[(12S,13S,14S)-13,14-dihydroxy-6-(1H-imidazol-2-ylmethyl)-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone?
The canonical SMILES for 1-[(12S,13S,14S)-13,14-dihydroxy-6-(1H-imidazol-2-ylmethyl)-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone is CO[C@H]1CN(C(C)=O)CCCN(Cc2ncc[nH]2)CCCCOC[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(12S,13S,14S)-13,14-dihydroxy-6-(1H-imidazol-2-ylmethyl)-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone?
The InChIKey is QJEWGAUWZNKPCY-LNLFQRSKSA-N. The full InChI is InChI=1S/C19H34N4O5/c1-15(24)23-10-5-9-22(13-18-20-6-7-21-18)8-3-4-11-28-14-16(25)19(26)17(12-23)27-2/h6-7,16-17,19,25-26H,3-5,8-14H2,1-2H3,(H,20,21)/t16-,17-,19-/m0/s1.
What are the key properties of 1-[(12S,13S,14S)-13,14-dihydroxy-6-(1H-imidazol-2-ylmethyl)-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone?
1-[(12S,13S,14S)-13,14-dihydroxy-6-(1H-imidazol-2-ylmethyl)-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone has a molecular weight of 398.50 g/mol, XLogP of -0.00, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(12S,13S,14S)-13,14-dihydroxy-6-(1H-imidazol-2-ylmethyl)-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone is sourced from PubChem (CID 155995720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).