1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methoxybenzoyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone

C23H36N2O7 — CID 155995669

IUPAC1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methoxybenzoyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
SMILESCOc1cccc(C(=O)N2CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)CCC2)c1
InChIInChI=1S/C23H36N2O7/c1-17(26)25-12-7-11-24(23(29)18-8-6-9-19(14-18)30-2)10-4-5-13-32-16-20(27)22(28)21(15-25)31-3/h6,8-9,14,20-22,27-28H,4-5,7,10-13,15-16H2,1-3H3/t20-,21-,22-/m0/s1
InChIKeyXUSHBGCNFSDDFN-FKBYEOEOSA-N
MW452.55 g/mol
LogP0.92
Rot. Bonds3

About 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methoxybenzoyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone

1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methoxybenzoyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone (PubChem CID 155995669) has the molecular formula C23H36N2O7 and a molecular weight of 452.55 g/mol. Its IUPAC name is 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methoxybenzoyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone.

Molecular Properties

Compound Name1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methoxybenzoyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
PubChem CID155995669
Molecular FormulaC23H36N2O7
Molecular Weight452.55 g/mol
Exact Mass452.25
IUPAC Name1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methoxybenzoyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
SMILESCOc1cccc(C(=O)N2CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)CCC2)c1
InChIInChI=1S/C23H36N2O7/c1-17(26)25-12-7-11-24(23(29)18-8-6-9-19(14-18)30-2)10-4-5-13-32-16-20(27)22(28)21(15-25)31-3/h6,8-9,14,20-22,27-28H,4-5,7,10-13,15-16H2,1-3H3/t20-,21-,22-/m0/s1
InChIKeyXUSHBGCNFSDDFN-FKBYEOEOSA-N
XLogP0.92
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
(6-methoxy-1,4-oxazepan-4-yl)-(3-methoxyphenyl)methanone
CID 162818233
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
1-[(7S,8S,12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-7-(3-methoxyphenyl)-8-propan-2-yl-1-oxa-6,10-diazacyclopentadec-6-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 155995604
[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110798483
1-[4-[1-(3-methoxybenzoyl)azetidin-3-yl]piperazin-1-yl]ethanone
CID 84579499
(3-hydroxyazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 63107497
[4-[(1S,2S)-2-methoxycyclohexyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 26771859
1-[(7S,8S,12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-7-(3-methoxyphenyl)-8-propan-2-yl-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[2-(2-methylphenyl)ethylamino]ethanone
CID 155995865
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

Frequently Asked Questions

What is the IUPAC name of 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methoxybenzoyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone?
The IUPAC name of 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methoxybenzoyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone (CID 155995669) is 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methoxybenzoyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone.
What is the SMILES notation for 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methoxybenzoyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone?
The canonical SMILES for 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methoxybenzoyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone is COc1cccc(C(=O)N2CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)CCC2)c1.
What is the InChIKey of 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methoxybenzoyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone?
The InChIKey is XUSHBGCNFSDDFN-FKBYEOEOSA-N. The full InChI is InChI=1S/C23H36N2O7/c1-17(26)25-12-7-11-24(23(29)18-8-6-9-19(14-18)30-2)10-4-5-13-32-16-20(27)22(28)21(15-25)31-3/h6,8-9,14,20-22,27-28H,4-5,7,10-13,15-16H2,1-3H3/t20-,21-,22-/m0/s1.
What are the key properties of 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methoxybenzoyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone?
1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methoxybenzoyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone has a molecular weight of 452.55 g/mol, XLogP of 0.92, 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-(3-methoxybenzoyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone is sourced from PubChem (CID 155995669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).