1-O-[2-[[4-(benzenesulfonyl)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl] 4-O-[(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] butanedioate

C34H37N2O14S+ — CID 71815410

IUPAC1-O-[2-[[4-(benzenesulfonyl)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl] 4-O-[(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] butanedioate
SMILESC=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5C(=O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)CCC(=O)OCCOc1[nH]o[n+](=O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H37N2O14S/c1-18-20-9-10-21-33-17-47-30(40)25(33)32(2,3)14-13-22(33)48-31(41)34(21,26(18)39)27(20)49-24(38)12-11-23(37)45-15-16-46-28-29(36(42)50-35-28)51(43,44)19-7-5-4-6-8-19/h4-8,20-22,25,27,35H,1,9-17H2,2-3H3/q+1/t20-,21-,22-,25+,27+,33+,34-/m0/s1
InChIKeyOMENRTSYCLTTHO-QZZCTLPFSA-N
MW729.74 g/mol
LogP2.03
Rot. Bonds10

About 1-O-[2-[[4-(benzenesulfonyl)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl] 4-O-[(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] butanedioate

1-O-[2-[[4-(benzenesulfonyl)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl] 4-O-[(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] butanedioate (PubChem CID 71815410) has the molecular formula C34H37N2O14S+ and a molecular weight of 729.74 g/mol. Its IUPAC name is 1-O-[2-[[4-(benzenesulfonyl)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl] 4-O-[(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] butanedioate.

Molecular Properties

Compound Name1-O-[2-[[4-(benzenesulfonyl)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl] 4-O-[(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] butanedioate
PubChem CID71815410
Molecular FormulaC34H37N2O14S+
Molecular Weight729.74 g/mol
Exact Mass729.20
IUPAC Name1-O-[2-[[4-(benzenesulfonyl)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl] 4-O-[(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] butanedioate
SMILESC=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5C(=O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)CCC(=O)OCCOc1[nH]o[n+](=O)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H37N2O14S/c1-18-20-9-10-21-33-17-47-30(40)25(33)32(2,3)14-13-22(33)48-31(41)34(21,26(18)39)27(20)49-24(38)12-11-23(37)45-15-16-46-28-29(36(42)50-35-28)51(43,44)19-7-5-4-6-8-19/h4-8,20-22,25,27,35H,1,9-17H2,2-3H3/q+1/t20-,21-,22-,25+,27+,33+,34-/m0/s1
InChIKeyOMENRTSYCLTTHO-QZZCTLPFSA-N
XLogP2.03
TPSA217.54 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.74
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-[2-[[4-(benzenesulfonyl)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl] 4-O-[(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[[4-(benzenesulfonyl)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl] 4-O-[(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] butanedioate?
The IUPAC name of 1-O-[2-[[4-(benzenesulfonyl)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl] 4-O-[(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] butanedioate (CID 71815410) is 1-O-[2-[[4-(benzenesulfonyl)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl] 4-O-[(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] butanedioate.
What is the SMILES notation for 1-O-[2-[[4-(benzenesulfonyl)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl] 4-O-[(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] butanedioate?
The canonical SMILES for 1-O-[2-[[4-(benzenesulfonyl)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl] 4-O-[(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] butanedioate is C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5C(=O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)CCC(=O)OCCOc1[nH]o[n+](=O)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-O-[2-[[4-(benzenesulfonyl)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl] 4-O-[(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] butanedioate?
The InChIKey is OMENRTSYCLTTHO-QZZCTLPFSA-N. The full InChI is InChI=1S/C34H37N2O14S/c1-18-20-9-10-21-33-17-47-30(40)25(33)32(2,3)14-13-22(33)48-31(41)34(21,26(18)39)27(20)49-24(38)12-11-23(37)45-15-16-46-28-29(36(42)50-35-28)51(43,44)19-7-5-4-6-8-19/h4-8,20-22,25,27,35H,1,9-17H2,2-3H3/q+1/t20-,21-,22-,25+,27+,33+,34-/m0/s1.
What are the key properties of 1-O-[2-[[4-(benzenesulfonyl)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl] 4-O-[(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] butanedioate?
1-O-[2-[[4-(benzenesulfonyl)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl] 4-O-[(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] butanedioate has a molecular weight of 729.74 g/mol, XLogP of 2.03, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[[4-(benzenesulfonyl)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl] 4-O-[(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] butanedioate is sourced from PubChem (CID 71815410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).