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

C20H24N2O4 — CID 50900051

IUPACmethyl (1R,11S,12S,17S)-6-hydroxy-12-[(1S)-1-hydroxyethyl]-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@H](C)O)[C@@H]1C[C@H]23
InChIInChI=1S/C20H24N2O4/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/h3-5,10-12,15,21,23-24H,6-9H2,1-2H3/t10-,11-,12-,15-,20+/m0/s1
InChIKeyGNCUCBQZLQLSOF-IGWMUPSQSA-N
MW356.42 g/mol
LogP1.59
Rot. Bonds2

About methyl (1R,11S,12S,17S)-6-hydroxy-12-[(1S)-1-hydroxyethyl]-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)-6-hydroxy-12-[(1S)-1-hydroxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate (PubChem CID 50900051) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl (1R,11S,12S,17S)-6-hydroxy-12-[(1S)-1-hydroxyethyl]-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)-6-hydroxy-12-[(1S)-1-hydroxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
PubChem CID50900051
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Namemethyl (1R,11S,12S,17S)-6-hydroxy-12-[(1S)-1-hydroxyethyl]-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@H](C)O)[C@@H]1C[C@H]23
InChIInChI=1S/C20H24N2O4/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/h3-5,10-12,15,21,23-24H,6-9H2,1-2H3/t10-,11-,12-,15-,20+/m0/s1
InChIKeyGNCUCBQZLQLSOF-IGWMUPSQSA-N
XLogP1.59
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,11S,12S,17S)-6-hydroxy-12-[(1S)-1-hydroxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate 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 methyl (1R,11S,12S,17S)-6-hydroxy-12-[(1S)-1-hydroxyethyl]-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)-6-hydroxy-12-[(1S)-1-hydroxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate (CID 50900051) is methyl (1R,11S,12S,17S)-6-hydroxy-12-[(1S)-1-hydroxyethyl]-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)-6-hydroxy-12-[(1S)-1-hydroxyethyl]-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)-6-hydroxy-12-[(1S)-1-hydroxyethyl]-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@H](C)O)[C@@H]1C[C@H]23.
What is the InChIKey of methyl (1R,11S,12S,17S)-6-hydroxy-12-[(1S)-1-hydroxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate?
The InChIKey is GNCUCBQZLQLSOF-IGWMUPSQSA-N. The full InChI is InChI=1S/C20H24N2O4/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/h3-5,10-12,15,21,23-24H,6-9H2,1-2H3/t10-,11-,12-,15-,20+/m0/s1.
What are the key properties of methyl (1R,11S,12S,17S)-6-hydroxy-12-[(1S)-1-hydroxyethyl]-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)-6-hydroxy-12-[(1S)-1-hydroxyethyl]-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 356.42 g/mol, XLogP of 1.59, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,11S,12S,17S)-6-hydroxy-12-[(1S)-1-hydroxyethyl]-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 50900051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).