methyl (1S,9R,10R,12S,13E,18R)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate

C23H28N2O5 — CID 163191105

IUPACmethyl (1S,9R,10R,12S,13E,18R)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
SMILESC/C=C1/CN2CC[C@@]34c5ccccc5N[C@@]23[C@H](O)C[C@@H]1[C@@]4(COC(C)=O)C(=O)OC
InChIInChI=1S/C23H28N2O5/c1-4-15-12-25-10-9-22-16-7-5-6-8-18(16)24-23(22,25)19(27)11-17(15)21(22,20(28)29-3)13-30-14(2)26/h4-8,17,19,24,27H,9-13H2,1-3H3/b15-4-/t17-,19+,21-,22-,23-/m0/s1
InChIKeyRVBBDUUBDPKZFR-KDZUYIISSA-N
MW412.49 g/mol
LogP1.82
Rot. Bonds3

About methyl (1S,9R,10R,12S,13E,18R)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate

methyl (1S,9R,10R,12S,13E,18R)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate (PubChem CID 163191105) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl (1S,9R,10R,12S,13E,18R)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9R,10R,12S,13E,18R)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
PubChem CID163191105
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Namemethyl (1S,9R,10R,12S,13E,18R)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
SMILESC/C=C1/CN2CC[C@@]34c5ccccc5N[C@@]23[C@H](O)C[C@@H]1[C@@]4(COC(C)=O)C(=O)OC
InChIInChI=1S/C23H28N2O5/c1-4-15-12-25-10-9-22-16-7-5-6-8-18(16)24-23(22,25)19(27)11-17(15)21(22,20(28)29-3)13-30-14(2)26/h4-8,17,19,24,27H,9-13H2,1-3H3/b15-4-/t17-,19+,21-,22-,23-/m0/s1
InChIKeyRVBBDUUBDPKZFR-KDZUYIISSA-N
XLogP1.82
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,9R,10R,12S,13E,18R)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,9R,10R,12S,13E,18R)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate?
The IUPAC name of methyl (1S,9R,10R,12S,13E,18R)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate (CID 163191105) is methyl (1S,9R,10R,12S,13E,18R)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate.
What is the SMILES notation for methyl (1S,9R,10R,12S,13E,18R)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate?
The canonical SMILES for methyl (1S,9R,10R,12S,13E,18R)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate is C/C=C1/CN2CC[C@@]34c5ccccc5N[C@@]23[C@H](O)C[C@@H]1[C@@]4(COC(C)=O)C(=O)OC.
What is the InChIKey of methyl (1S,9R,10R,12S,13E,18R)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate?
The InChIKey is RVBBDUUBDPKZFR-KDZUYIISSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-4-15-12-25-10-9-22-16-7-5-6-8-18(16)24-23(22,25)19(27)11-17(15)21(22,20(28)29-3)13-30-14(2)26/h4-8,17,19,24,27H,9-13H2,1-3H3/b15-4-/t17-,19+,21-,22-,23-/m0/s1.
What are the key properties of methyl (1S,9R,10R,12S,13E,18R)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate?
methyl (1S,9R,10R,12S,13E,18R)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9R,10R,12S,13E,18R)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate is sourced from PubChem (CID 163191105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).