1-O-[2-[[4-(benzenesulfonyl)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl] 4-O-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzene-1,4-dicarboxylate

C38H39N2O14S+ — CID 71815195

IUPAC1-O-[2-[[4-(benzenesulfonyl)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl] 4-O-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzene-1,4-dicarboxylate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)c4ccc(C(=O)OCCOc5[nH]o[n+](=O)c5S(=O)(=O)c5ccccc5)cc4)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O
InChIInChI=1S/C38H39N2O14S/c1-20-24-13-14-25-36-19-52-38(46,29(43)27(36)35(2,3)16-15-26(36)41)37(25,28(20)42)30(24)53-34(45)22-11-9-21(10-12-22)33(44)51-18-17-50-31-32(40(47)54-39-31)55(48,49)23-7-5-4-6-8-23/h4-12,24-25,27,29-30,39,43,46H,1,13-19H2,2-3H3/q+1/t24-,25-,27+,29-,30+,36+,37-,38-/m0/s1
InChIKeyZKVLJEQASCVTLN-OINMGSNRSA-N
MW779.80 g/mol
LogP2.35
Rot. Bonds9

About 1-O-[2-[[4-(benzenesulfonyl)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl] 4-O-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzene-1,4-dicarboxylate

1-O-[2-[[4-(benzenesulfonyl)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl] 4-O-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzene-1,4-dicarboxylate (PubChem CID 71815195) has the molecular formula C38H39N2O14S+ and a molecular weight of 779.80 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-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[2-[[4-(benzenesulfonyl)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl] 4-O-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzene-1,4-dicarboxylate
PubChem CID71815195
Molecular FormulaC38H39N2O14S+
Molecular Weight779.80 g/mol
Exact Mass779.21
IUPAC Name1-O-[2-[[4-(benzenesulfonyl)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl] 4-O-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzene-1,4-dicarboxylate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)c4ccc(C(=O)OCCOc5[nH]o[n+](=O)c5S(=O)(=O)c5ccccc5)cc4)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O
InChIInChI=1S/C38H39N2O14S/c1-20-24-13-14-25-36-19-52-38(46,29(43)27(36)35(2,3)16-15-26(36)41)37(25,28(20)42)30(24)53-34(45)22-11-9-21(10-12-22)33(44)51-18-17-50-31-32(40(47)54-39-31)55(48,49)23-7-5-4-6-8-23/h4-12,24-25,27,29-30,39,43,46H,1,13-19H2,2-3H3/q+1/t24-,25-,27+,29-,30+,36+,37-,38-/m0/s1
InChIKeyZKVLJEQASCVTLN-OINMGSNRSA-N
XLogP2.35
TPSA231.70 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.80
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzene-1,4-dicarboxylate 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-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-[2-[[4-(benzenesulfonyl)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl] 4-O-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzene-1,4-dicarboxylate (CID 71815195) is 1-O-[2-[[4-(benzenesulfonyl)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl] 4-O-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzene-1,4-dicarboxylate.
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-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-[2-[[4-(benzenesulfonyl)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl] 4-O-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzene-1,4-dicarboxylate is C=C1C(=O)[C@]23[C@H](OC(=O)c4ccc(C(=O)OCCOc5[nH]o[n+](=O)c5S(=O)(=O)c5ccccc5)cc4)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O.
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-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzene-1,4-dicarboxylate?
The InChIKey is ZKVLJEQASCVTLN-OINMGSNRSA-N. The full InChI is InChI=1S/C38H39N2O14S/c1-20-24-13-14-25-36-19-52-38(46,29(43)27(36)35(2,3)16-15-26(36)41)37(25,28(20)42)30(24)53-34(45)22-11-9-21(10-12-22)33(44)51-18-17-50-31-32(40(47)54-39-31)55(48,49)23-7-5-4-6-8-23/h4-12,24-25,27,29-30,39,43,46H,1,13-19H2,2-3H3/q+1/t24-,25-,27+,29-,30+,36+,37-,38-/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-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzene-1,4-dicarboxylate?
1-O-[2-[[4-(benzenesulfonyl)-5-oxo-2H-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl] 4-O-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzene-1,4-dicarboxylate has a molecular weight of 779.80 g/mol, XLogP of 2.35, 9 rotatable bonds, 3 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-[(1S,2S,5S,8R,9R,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 71815195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).