ethyl (1S,2R,10S,17S,18R)-3-(benzenesulfonyl)-12,20-dioxo-17-(2-phenylmethoxyethyl)-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate

C35H34N2O8S — CID 101399223

IUPACethyl (1S,2R,10S,17S,18R)-3-(benzenesulfonyl)-12,20-dioxo-17-(2-phenylmethoxyethyl)-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
SMILESCCOC(=O)[C@@]12O[C@@]34N(CCC[C@@]3(CCOCc3ccccc3)C1=O)C(=O)C[C@@]41c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]21
InChIInChI=1S/C35H34N2O8S/c1-2-44-31(40)34-29-33(26-16-9-10-17-27(26)37(29)46(41,42)25-14-7-4-8-15-25)22-28(38)36-20-11-18-32(30(34)39,35(33,36)45-34)19-21-43-23-24-12-5-3-6-13-24/h3-10,12-17,29H,2,11,18-23H2,1H3/t29-,32-,33+,34+,35+/m1/s1
InChIKeyWYMNOSUBRDACAM-UKRAXMGASA-N
MW642.73 g/mol
LogP3.73
Rot. Bonds9

About ethyl (1S,2R,10S,17S,18R)-3-(benzenesulfonyl)-12,20-dioxo-17-(2-phenylmethoxyethyl)-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate

ethyl (1S,2R,10S,17S,18R)-3-(benzenesulfonyl)-12,20-dioxo-17-(2-phenylmethoxyethyl)-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate (PubChem CID 101399223) has the molecular formula C35H34N2O8S and a molecular weight of 642.73 g/mol. Its IUPAC name is ethyl (1S,2R,10S,17S,18R)-3-(benzenesulfonyl)-12,20-dioxo-17-(2-phenylmethoxyethyl)-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,10S,17S,18R)-3-(benzenesulfonyl)-12,20-dioxo-17-(2-phenylmethoxyethyl)-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
PubChem CID101399223
Molecular FormulaC35H34N2O8S
Molecular Weight642.73 g/mol
Exact Mass642.20
IUPAC Nameethyl (1S,2R,10S,17S,18R)-3-(benzenesulfonyl)-12,20-dioxo-17-(2-phenylmethoxyethyl)-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
SMILESCCOC(=O)[C@@]12O[C@@]34N(CCC[C@@]3(CCOCc3ccccc3)C1=O)C(=O)C[C@@]41c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]21
InChIInChI=1S/C35H34N2O8S/c1-2-44-31(40)34-29-33(26-16-9-10-17-27(26)37(29)46(41,42)25-14-7-4-8-15-25)22-28(38)36-20-11-18-32(30(34)39,35(33,36)45-34)19-21-43-23-24-12-5-3-6-13-24/h3-10,12-17,29H,2,11,18-23H2,1H3/t29-,32-,33+,34+,35+/m1/s1
InChIKeyWYMNOSUBRDACAM-UKRAXMGASA-N
XLogP3.73
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.73
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (1S,2R,10S,17S,18R)-3-(benzenesulfonyl)-12,20-dioxo-17-(2-phenylmethoxyethyl)-19-oxa-3,13-diazahexacyclo[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

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CID 101351403
methyl (2S,10R,17R,18R)-3-methyl-17-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-12,20-dioxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
CID 134867257
methyl (1S,2R,10S,17R,18R)-17-ethyl-3-methyl-20-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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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,10S,17S,18R)-3-(benzenesulfonyl)-12,20-dioxo-17-(2-phenylmethoxyethyl)-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate?
The IUPAC name of ethyl (1S,2R,10S,17S,18R)-3-(benzenesulfonyl)-12,20-dioxo-17-(2-phenylmethoxyethyl)-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate (CID 101399223) is ethyl (1S,2R,10S,17S,18R)-3-(benzenesulfonyl)-12,20-dioxo-17-(2-phenylmethoxyethyl)-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,10S,17S,18R)-3-(benzenesulfonyl)-12,20-dioxo-17-(2-phenylmethoxyethyl)-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,10S,17S,18R)-3-(benzenesulfonyl)-12,20-dioxo-17-(2-phenylmethoxyethyl)-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate is CCOC(=O)[C@@]12O[C@@]34N(CCC[C@@]3(CCOCc3ccccc3)C1=O)C(=O)C[C@@]41c3ccccc3N(S(=O)(=O)c3ccccc3)[C@@H]21.
What is the InChIKey of ethyl (1S,2R,10S,17S,18R)-3-(benzenesulfonyl)-12,20-dioxo-17-(2-phenylmethoxyethyl)-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate?
The InChIKey is WYMNOSUBRDACAM-UKRAXMGASA-N. The full InChI is InChI=1S/C35H34N2O8S/c1-2-44-31(40)34-29-33(26-16-9-10-17-27(26)37(29)46(41,42)25-14-7-4-8-15-25)22-28(38)36-20-11-18-32(30(34)39,35(33,36)45-34)19-21-43-23-24-12-5-3-6-13-24/h3-10,12-17,29H,2,11,18-23H2,1H3/t29-,32-,33+,34+,35+/m1/s1.
What are the key properties of ethyl (1S,2R,10S,17S,18R)-3-(benzenesulfonyl)-12,20-dioxo-17-(2-phenylmethoxyethyl)-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate?
ethyl (1S,2R,10S,17S,18R)-3-(benzenesulfonyl)-12,20-dioxo-17-(2-phenylmethoxyethyl)-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate has a molecular weight of 642.73 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,10S,17S,18R)-3-(benzenesulfonyl)-12,20-dioxo-17-(2-phenylmethoxyethyl)-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate is sourced from PubChem (CID 101399223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).