1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(pyridin-4-ylmethyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone

C21H35N3O5 — CID 155998037

IUPAC1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(pyridin-4-ylmethyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
SMILESCO[C@H]1CN(C(C)=O)CCCN(Cc2ccncc2)CCCCOC[C@H](O)[C@@H]1O
InChIInChI=1S/C21H35N3O5/c1-17(25)24-12-5-11-23(14-18-6-8-22-9-7-18)10-3-4-13-29-16-19(26)21(27)20(15-24)28-2/h6-9,19-21,26-27H,3-5,10-16H2,1-2H3/t19-,20-,21-/m0/s1
InChIKeyUTYSLMSUFMASGG-ACRUOGEOSA-N
MW409.53 g/mol
LogP0.67
Rot. Bonds3

About 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(pyridin-4-ylmethyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone

1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(pyridin-4-ylmethyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone (PubChem CID 155998037) has the molecular formula C21H35N3O5 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(pyridin-4-ylmethyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone.

Molecular Properties

Compound Name1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(pyridin-4-ylmethyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
PubChem CID155998037
Molecular FormulaC21H35N3O5
Molecular Weight409.53 g/mol
Exact Mass409.26
IUPAC Name1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(pyridin-4-ylmethyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
SMILESCO[C@H]1CN(C(C)=O)CCCN(Cc2ccncc2)CCCCOC[C@H](O)[C@@H]1O
InChIInChI=1S/C21H35N3O5/c1-17(25)24-12-5-11-23(14-18-6-8-22-9-7-18)10-3-4-13-29-16-19(26)21(27)20(15-24)28-2/h6-9,19-21,26-27H,3-5,10-16H2,1-2H3/t19-,20-,21-/m0/s1
InChIKeyUTYSLMSUFMASGG-ACRUOGEOSA-N
XLogP0.67
TPSA95.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(12S,13S,14S)-13,14-dihydroxy-6-(1H-imidazol-2-ylmethyl)-12-methoxy-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
CID 155995720
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
1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methoxybenzoyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
CID 155995669
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-[(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)-12,13-dihydroxy-6-[[2-(methylamino)-3-pyridinyl]methyl]-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
CID 155998215
1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-[4-(trifluoromethyl)benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
CID 155996997
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
1-[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
CID 155998180

Frequently Asked Questions

What is the IUPAC name of 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(pyridin-4-ylmethyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone?
The IUPAC name of 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(pyridin-4-ylmethyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone (CID 155998037) is 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(pyridin-4-ylmethyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone.
What is the SMILES notation for 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(pyridin-4-ylmethyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone?
The canonical SMILES for 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(pyridin-4-ylmethyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone is CO[C@H]1CN(C(C)=O)CCCN(Cc2ccncc2)CCCCOC[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(pyridin-4-ylmethyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone?
The InChIKey is UTYSLMSUFMASGG-ACRUOGEOSA-N. The full InChI is InChI=1S/C21H35N3O5/c1-17(25)24-12-5-11-23(14-18-6-8-22-9-7-18)10-3-4-13-29-16-19(26)21(27)20(15-24)28-2/h6-9,19-21,26-27H,3-5,10-16H2,1-2H3/t19-,20-,21-/m0/s1.
What are the key properties of 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(pyridin-4-ylmethyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone?
1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(pyridin-4-ylmethyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone has a molecular weight of 409.53 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(pyridin-4-ylmethyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone is sourced from PubChem (CID 155998037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).