[(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 1,3-benzothiazole-6-carboxylate

C42H53NO9S — CID 171992451

IUPAC[(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 1,3-benzothiazole-6-carboxylate
SMILESCC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](OC(=O)c5ccc6ncsc6c5)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIInChI=1S/C42H53NO9S/c1-7-23(2)36-26(5)15-16-41(52-36)20-31-19-30(51-41)13-11-25(4)35(44)24(3)9-8-10-29-21-48-38-37(27(6)17-32(40(46)49-31)42(29,38)47)50-39(45)28-12-14-33-34(18-28)53-22-43-33/h8-12,14,17-18,22-24,26,30-32,35-38,44,47H,7,13,15-16,19-21H2,1-6H3/b9-8+,25-11+,29-10+/t23-,24-,26-,30+,31-,32-,35-,36+,37+,38+,41+,42+/m0/s1
InChIKeyZHRXHAQNFFXRDY-ZTUVDSCOSA-N
MW747.95 g/mol
LogP7.01
Rot. Bonds4

About [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 1,3-benzothiazole-6-carboxylate

[(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 1,3-benzothiazole-6-carboxylate (PubChem CID 171992451) has the molecular formula C42H53NO9S and a molecular weight of 747.95 g/mol. Its IUPAC name is [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 1,3-benzothiazole-6-carboxylate
PubChem CID171992451
Molecular FormulaC42H53NO9S
Molecular Weight747.95 g/mol
Exact Mass747.34
IUPAC Name[(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 1,3-benzothiazole-6-carboxylate
SMILESCC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](OC(=O)c5ccc6ncsc6c5)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIInChI=1S/C42H53NO9S/c1-7-23(2)36-26(5)15-16-41(52-36)20-31-19-30(51-41)13-11-25(4)35(44)24(3)9-8-10-29-21-48-38-37(27(6)17-32(40(46)49-31)42(29,38)47)50-39(45)28-12-14-33-34(18-28)53-22-43-33/h8-12,14,17-18,22-24,26,30-32,35-38,44,47H,7,13,15-16,19-21H2,1-6H3/b9-8+,25-11+,29-10+/t23-,24-,26-,30+,31-,32-,35-,36+,37+,38+,41+,42+/m0/s1
InChIKeyZHRXHAQNFFXRDY-ZTUVDSCOSA-N
XLogP7.01
TPSA133.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.95
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 1,3-benzothiazole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 1,3-benzothiazole-6-carboxylate (CID 171992451) is [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 1,3-benzothiazole-6-carboxylate is CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](OC(=O)c5ccc6ncsc6c5)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.
What is the InChIKey of [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is ZHRXHAQNFFXRDY-ZTUVDSCOSA-N. The full InChI is InChI=1S/C42H53NO9S/c1-7-23(2)36-26(5)15-16-41(52-36)20-31-19-30(51-41)13-11-25(4)35(44)24(3)9-8-10-29-21-48-38-37(27(6)17-32(40(46)49-31)42(29,38)47)50-39(45)28-12-14-33-34(18-28)53-22-43-33/h8-12,14,17-18,22-24,26,30-32,35-38,44,47H,7,13,15-16,19-21H2,1-6H3/b9-8+,25-11+,29-10+/t23-,24-,26-,30+,31-,32-,35-,36+,37+,38+,41+,42+/m0/s1.
What are the key properties of [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 1,3-benzothiazole-6-carboxylate?
[(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 747.95 g/mol, XLogP of 7.01, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-12,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 171992451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).