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] 3-methylbut-2-enethioate

C37H52O8S — CID 11411221

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] 3-methylbut-2-enethioate
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)C=C(C)C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIInChI=1S/C37H52O8S/c1-7-31-25(6)13-14-36(45-31)19-29-18-28(44-36)12-11-24(5)16-23(4)9-8-10-27-20-42-34-33(39)26(21-46-32(38)15-22(2)3)17-30(35(40)43-29)37(27,34)41/h8-11,15,17,23,25,28-31,33-34,39,41H,7,12-14,16,18-21H2,1-6H3/b9-8+,24-11+,27-10+/t23-,25-,28+,29-,30-,31+,33+,34+,36+,37+/m0/s1
InChIKeyLTEFDSQXXLOVEF-YDUQLGNESA-N
MW656.88 g/mol
LogP6.13
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] 3-methylbut-2-enethioate

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] 3-methylbut-2-enethioate (PubChem CID 11411221) has the molecular formula C37H52O8S and a molecular weight of 656.88 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] 3-methylbut-2-enethioate.

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] 3-methylbut-2-enethioate
PubChem CID11411221
Molecular FormulaC37H52O8S
Molecular Weight656.88 g/mol
Exact Mass656.34
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] 3-methylbut-2-enethioate
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)C=C(C)C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIInChI=1S/C37H52O8S/c1-7-31-25(6)13-14-36(45-31)19-29-18-28(44-36)12-11-24(5)16-23(4)9-8-10-27-20-42-34-33(39)26(21-46-32(38)15-22(2)3)17-30(35(40)43-29)37(27,34)41/h8-11,15,17,23,25,28-31,33-34,39,41H,7,12-14,16,18-21H2,1-6H3/b9-8+,24-11+,27-10+/t23-,25-,28+,29-,30-,31+,33+,34+,36+,37+/m0/s1
InChIKeyLTEFDSQXXLOVEF-YDUQLGNESA-N
XLogP6.13
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.88
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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] 3-methylbut-2-enethioate 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] 3-methylbut-2-enethioate?
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] 3-methylbut-2-enethioate (CID 11411221) 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] 3-methylbut-2-enethioate.
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] 3-methylbut-2-enethioate?
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] 3-methylbut-2-enethioate 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)C=C(C)C)=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] 3-methylbut-2-enethioate?
The InChIKey is LTEFDSQXXLOVEF-YDUQLGNESA-N. The full InChI is InChI=1S/C37H52O8S/c1-7-31-25(6)13-14-36(45-31)19-29-18-28(44-36)12-11-24(5)16-23(4)9-8-10-27-20-42-34-33(39)26(21-46-32(38)15-22(2)3)17-30(35(40)43-29)37(27,34)41/h8-11,15,17,23,25,28-31,33-34,39,41H,7,12-14,16,18-21H2,1-6H3/b9-8+,24-11+,27-10+/t23-,25-,28+,29-,30-,31+,33+,34+,36+,37+/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] 3-methylbut-2-enethioate?
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] 3-methylbut-2-enethioate has a molecular weight of 656.88 g/mol, XLogP of 6.13, 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] 3-methylbut-2-enethioate is sourced from PubChem (CID 11411221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).