methyl (1R,11S,12S,17S)-12-acetyl-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate

C20H22N2O4 — CID 50900049

IUPACmethyl (1R,11S,12S,17S)-12-acetyl-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
SMILESCOC(=O)C1=C2Nc3c(O)cccc3[C@@]23CCN2C[C@@H](C(C)=O)[C@@H]1C[C@H]23
InChIInChI=1S/C20H22N2O4/c1-10(23)12-9-22-7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)26-2)11(12)8-15(20)22/h3-5,11-12,15,21,24H,6-9H2,1-2H3/t11-,12-,15-,20+/m0/s1
InChIKeyLNRAHCYSFBURKI-LRDLFRDYSA-N
MW354.41 g/mol
LogP1.80
Rot. Bonds2

About methyl (1R,11S,12S,17S)-12-acetyl-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate

methyl (1R,11S,12S,17S)-12-acetyl-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate (PubChem CID 50900049) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl (1R,11S,12S,17S)-12-acetyl-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,11S,12S,17S)-12-acetyl-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
PubChem CID50900049
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl (1R,11S,12S,17S)-12-acetyl-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
SMILESCOC(=O)C1=C2Nc3c(O)cccc3[C@@]23CCN2C[C@@H](C(C)=O)[C@@H]1C[C@H]23
InChIInChI=1S/C20H22N2O4/c1-10(23)12-9-22-7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)26-2)11(12)8-15(20)22/h3-5,11-12,15,21,24H,6-9H2,1-2H3/t11-,12-,15-,20+/m0/s1
InChIKeyLNRAHCYSFBURKI-LRDLFRDYSA-N
XLogP1.80
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,11S,12S,17S)-12-acetyl-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate with MolForge

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12-Ethylidene-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carbaldehyde
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methyl (1S,11R,12R,17R)-12-acetyl-6-methoxy-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
CID 168271328
methyl (1S,11R,12R,17R)-12-acetyl-6-hydroxy-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
CID 168276814
methyl (1R,11R,12R,17S)-12-acetyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
CID 23251208

Frequently Asked Questions

What is the IUPAC name of methyl (1R,11S,12S,17S)-12-acetyl-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate?
The IUPAC name of methyl (1R,11S,12S,17S)-12-acetyl-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate (CID 50900049) is methyl (1R,11S,12S,17S)-12-acetyl-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1R,11S,12S,17S)-12-acetyl-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate?
The canonical SMILES for methyl (1R,11S,12S,17S)-12-acetyl-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate is COC(=O)C1=C2Nc3c(O)cccc3[C@@]23CCN2C[C@@H](C(C)=O)[C@@H]1C[C@H]23.
What is the InChIKey of methyl (1R,11S,12S,17S)-12-acetyl-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate?
The InChIKey is LNRAHCYSFBURKI-LRDLFRDYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-10(23)12-9-22-7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)26-2)11(12)8-15(20)22/h3-5,11-12,15,21,24H,6-9H2,1-2H3/t11-,12-,15-,20+/m0/s1.
What are the key properties of methyl (1R,11S,12S,17S)-12-acetyl-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate?
methyl (1R,11S,12S,17S)-12-acetyl-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,11S,12S,17S)-12-acetyl-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate is sourced from PubChem (CID 50900049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).