methyl (1R,2R,10S,17S,18S)-14-oxo-19-oxa-3-thia-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate

C19H19NO4S — CID 101403022

IUPACmethyl (1R,2R,10S,17S,18S)-14-oxo-19-oxa-3-thia-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
SMILESCOC(=O)[C@]12C[C@@H]3CCC(=O)N4CC[C@]5(c6ccccc6S[C@@H]15)[C@@]34O2
InChIInChI=1S/C19H19NO4S/c1-23-16(22)18-10-11-6-7-14(21)20-9-8-17(19(11,20)24-18)12-4-2-3-5-13(12)25-15(17)18/h2-5,11,15H,6-10H2,1H3/t11-,15+,17+,18-,19-/m0/s1
InChIKeyUBWUDWYNPJSAIA-MPZMQPASSA-N
MW357.43 g/mol
LogP2.08
Rot. Bonds1

About methyl (1R,2R,10S,17S,18S)-14-oxo-19-oxa-3-thia-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate

methyl (1R,2R,10S,17S,18S)-14-oxo-19-oxa-3-thia-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate (PubChem CID 101403022) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is methyl (1R,2R,10S,17S,18S)-14-oxo-19-oxa-3-thia-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,10S,17S,18S)-14-oxo-19-oxa-3-thia-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
PubChem CID101403022
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Namemethyl (1R,2R,10S,17S,18S)-14-oxo-19-oxa-3-thia-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
SMILESCOC(=O)[C@]12C[C@@H]3CCC(=O)N4CC[C@]5(c6ccccc6S[C@@H]15)[C@@]34O2
InChIInChI=1S/C19H19NO4S/c1-23-16(22)18-10-11-6-7-14(21)20-9-8-17(19(11,20)24-18)12-4-2-3-5-13(12)25-15(17)18/h2-5,11,15H,6-10H2,1H3/t11-,15+,17+,18-,19-/m0/s1
InChIKeyUBWUDWYNPJSAIA-MPZMQPASSA-N
XLogP2.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1R,2R,10S,17S,18S)-14-oxo-19-oxa-3-thia-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate with MolForge

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Related Compounds

methyl (2R,10S,17S,18S)-17-ethyl-3-methyl-14-oxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
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dimethyl 3-methyl-10-oxo-11-azapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1(20),4,6,8,13,15(19)-hexaene-17,17-dicarboxylate
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methyl 4-anilino-2,3-dihydrothiochromene-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,10S,17S,18S)-14-oxo-19-oxa-3-thia-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate?
The IUPAC name of methyl (1R,2R,10S,17S,18S)-14-oxo-19-oxa-3-thia-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate (CID 101403022) is methyl (1R,2R,10S,17S,18S)-14-oxo-19-oxa-3-thia-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,10S,17S,18S)-14-oxo-19-oxa-3-thia-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate?
The canonical SMILES for methyl (1R,2R,10S,17S,18S)-14-oxo-19-oxa-3-thia-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate is COC(=O)[C@]12C[C@@H]3CCC(=O)N4CC[C@]5(c6ccccc6S[C@@H]15)[C@@]34O2.
What is the InChIKey of methyl (1R,2R,10S,17S,18S)-14-oxo-19-oxa-3-thia-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate?
The InChIKey is UBWUDWYNPJSAIA-MPZMQPASSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-23-16(22)18-10-11-6-7-14(21)20-9-8-17(19(11,20)24-18)12-4-2-3-5-13(12)25-15(17)18/h2-5,11,15H,6-10H2,1H3/t11-,15+,17+,18-,19-/m0/s1.
What are the key properties of methyl (1R,2R,10S,17S,18S)-14-oxo-19-oxa-3-thia-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate?
methyl (1R,2R,10S,17S,18S)-14-oxo-19-oxa-3-thia-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate has a molecular weight of 357.43 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,10S,17S,18S)-14-oxo-19-oxa-3-thia-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate is sourced from PubChem (CID 101403022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).