1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methylpyrazine-2-carbonyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone

C21H34N4O6 — CID 155998068

IUPAC1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methylpyrazine-2-carbonyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
SMILESCO[C@H]1CN(C(C)=O)CCCN(C(=O)c2nccnc2C)CCCCOC[C@H](O)[C@@H]1O
InChIInChI=1S/C21H34N4O6/c1-15-19(23-8-7-22-15)21(29)24-9-4-5-12-31-14-17(27)20(28)18(30-3)13-25(16(2)26)11-6-10-24/h7-8,17-18,20,27-28H,4-6,9-14H2,1-3H3/t17-,18-,20-/m0/s1
InChIKeyXETRODKTFVRTRI-BJLQDIEVSA-N
MW438.53 g/mol
LogP0.01
Rot. Bonds2

About 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methylpyrazine-2-carbonyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone

1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methylpyrazine-2-carbonyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone (PubChem CID 155998068) has the molecular formula C21H34N4O6 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methylpyrazine-2-carbonyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone.

Molecular Properties

Compound Name1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methylpyrazine-2-carbonyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
PubChem CID155998068
Molecular FormulaC21H34N4O6
Molecular Weight438.53 g/mol
Exact Mass438.25
IUPAC Name1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methylpyrazine-2-carbonyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
SMILESCO[C@H]1CN(C(C)=O)CCCN(C(=O)c2nccnc2C)CCCCOC[C@H](O)[C@@H]1O
InChIInChI=1S/C21H34N4O6/c1-15-19(23-8-7-22-15)21(29)24-9-4-5-12-31-14-17(27)20(28)18(30-3)13-25(16(2)26)11-6-10-24/h7-8,17-18,20,27-28H,4-6,9-14H2,1-3H3/t17-,18-,20-/m0/s1
InChIKeyXETRODKTFVRTRI-BJLQDIEVSA-N
XLogP0.01
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methylpyrazine-2-carbonyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methylpyrazine-2-carbonyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone?
The IUPAC name of 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methylpyrazine-2-carbonyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone (CID 155998068) is 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methylpyrazine-2-carbonyl)-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-methylpyrazine-2-carbonyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone?
The canonical SMILES for 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methylpyrazine-2-carbonyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone is CO[C@H]1CN(C(C)=O)CCCN(C(=O)c2nccnc2C)CCCCOC[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methylpyrazine-2-carbonyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone?
The InChIKey is XETRODKTFVRTRI-BJLQDIEVSA-N. The full InChI is InChI=1S/C21H34N4O6/c1-15-19(23-8-7-22-15)21(29)24-9-4-5-12-31-14-17(27)20(28)18(30-3)13-25(16(2)26)11-6-10-24/h7-8,17-18,20,27-28H,4-6,9-14H2,1-3H3/t17-,18-,20-/m0/s1.
What are the key properties of 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methylpyrazine-2-carbonyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone?
1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methylpyrazine-2-carbonyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone has a molecular weight of 438.53 g/mol, XLogP of 0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(3-methylpyrazine-2-carbonyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone is sourced from PubChem (CID 155998068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).