S-[[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl] benzenecarbothioate

C39H50O8S — CID 11308429

IUPACS-[[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl] benzenecarbothioate
SMILESCC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(CSC(=O)c5ccccc5)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIInChI=1S/C39H50O8S/c1-5-33-26(4)16-17-38(47-33)21-31-20-30(46-38)15-14-25(3)18-24(2)10-9-13-29-22-44-35-34(40)28(19-32(36(41)45-31)39(29,35)43)23-48-37(42)27-11-7-6-8-12-27/h6-14,19,24,26,30-35,40,43H,5,15-18,20-23H2,1-4H3/b10-9+,25-14+,29-13+/t24-,26-,30+,31-,32-,33+,34+,35+,38+,39+/m0/s1
InChIKeySFZIPCWWPPAGRV-LEVKTJGMSA-N
MW678.89 g/mol
LogP6.48
Rot. Bonds4

About S-[[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl] benzenecarbothioate

S-[[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl] benzenecarbothioate (PubChem CID 11308429) has the molecular formula C39H50O8S and a molecular weight of 678.89 g/mol. Its IUPAC name is S-[[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl] benzenecarbothioate
PubChem CID11308429
Molecular FormulaC39H50O8S
Molecular Weight678.89 g/mol
Exact Mass678.32
IUPAC NameS-[[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl] benzenecarbothioate
SMILESCC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(CSC(=O)c5ccccc5)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIInChI=1S/C39H50O8S/c1-5-33-26(4)16-17-38(47-33)21-31-20-30(46-38)15-14-25(3)18-24(2)10-9-13-29-22-44-35-34(40)28(19-32(36(41)45-31)39(29,35)43)23-48-37(42)27-11-7-6-8-12-27/h6-14,19,24,26,30-35,40,43H,5,15-18,20-23H2,1-4H3/b10-9+,25-14+,29-13+/t24-,26-,30+,31-,32-,33+,34+,35+,38+,39+/m0/s1
InChIKeySFZIPCWWPPAGRV-LEVKTJGMSA-N
XLogP6.48
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.89
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze S-[[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl] benzenecarbothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl] benzenecarbothioate?
The IUPAC name of S-[[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl] benzenecarbothioate (CID 11308429) is S-[[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl] benzenecarbothioate.
What is the SMILES notation for S-[[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl] benzenecarbothioate?
The canonical SMILES for S-[[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl] benzenecarbothioate is CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(CSC(=O)c5ccccc5)=C[C@@H](C(=O)O1)[C@]34O)O2.
What is the InChIKey of S-[[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl] benzenecarbothioate?
The InChIKey is SFZIPCWWPPAGRV-LEVKTJGMSA-N. The full InChI is InChI=1S/C39H50O8S/c1-5-33-26(4)16-17-38(47-33)21-31-20-30(46-38)15-14-25(3)18-24(2)10-9-13-29-22-44-35-34(40)28(19-32(36(41)45-31)39(29,35)43)23-48-37(42)27-11-7-6-8-12-27/h6-14,19,24,26,30-35,40,43H,5,15-18,20-23H2,1-4H3/b10-9+,25-14+,29-13+/t24-,26-,30+,31-,32-,33+,34+,35+,38+,39+/m0/s1.
What are the key properties of S-[[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl] benzenecarbothioate?
S-[[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl] benzenecarbothioate has a molecular weight of 678.89 g/mol, XLogP of 6.48, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl] benzenecarbothioate is sourced from PubChem (CID 11308429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).