[(1S,3'S,4S,5'S,6R,6'S,8R,10Z,13R,14Z,16Z,20S,21S,24R)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-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 (E)-2-methylbut-2-enoate

C40H56O10 — CID 163055414

IUPAC[(1S,3'S,4S,5'S,6R,6'S,8R,10Z,13R,14Z,16Z,20S,21S,24R)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-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 (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCC1=C[C@@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\C=C4\CO[C@@H]([C@H]1OC)[C@]42O)O[C@]1(C3)O[C@H](/C(C)=C/C)[C@@H](C)C[C@@H]1O
InChIInChI=1S/C40H56O10/c1-9-25(5)34-27(7)17-33(41)39(50-34)20-31-19-30(49-39)15-14-24(4)16-23(3)12-11-13-29-22-46-36-35(45-8)28(21-47-37(42)26(6)10-2)18-32(38(43)48-31)40(29,36)44/h9-14,18,23,27,30-36,41,44H,15-17,19-22H2,1-8H3/b12-11-,24-14-,25-9+,26-10+,29-13+/t23-,27-,30+,31-,32+,33-,34+,35-,36-,39+,40-/m0/s1
InChIKeyNSZTYARPRNHEHV-OCHOQITBSA-N
MW696.88 g/mol
LogP5.59
Rot. Bonds5

About [(1S,3'S,4S,5'S,6R,6'S,8R,10Z,13R,14Z,16Z,20S,21S,24R)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-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 (E)-2-methylbut-2-enoate

[(1S,3'S,4S,5'S,6R,6'S,8R,10Z,13R,14Z,16Z,20S,21S,24R)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-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 (E)-2-methylbut-2-enoate (PubChem CID 163055414) has the molecular formula C40H56O10 and a molecular weight of 696.88 g/mol. Its IUPAC name is [(1S,3'S,4S,5'S,6R,6'S,8R,10Z,13R,14Z,16Z,20S,21S,24R)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-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 (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,3'S,4S,5'S,6R,6'S,8R,10Z,13R,14Z,16Z,20S,21S,24R)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-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 (E)-2-methylbut-2-enoate
PubChem CID163055414
Molecular FormulaC40H56O10
Molecular Weight696.88 g/mol
Exact Mass696.39
IUPAC Name[(1S,3'S,4S,5'S,6R,6'S,8R,10Z,13R,14Z,16Z,20S,21S,24R)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-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 (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCC1=C[C@@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\C=C4\CO[C@@H]([C@H]1OC)[C@]42O)O[C@]1(C3)O[C@H](/C(C)=C/C)[C@@H](C)C[C@@H]1O
InChIInChI=1S/C40H56O10/c1-9-25(5)34-27(7)17-33(41)39(50-34)20-31-19-30(49-39)15-14-24(4)16-23(3)12-11-13-29-22-46-36-35(45-8)28(21-47-37(42)26(6)10-2)18-32(38(43)48-31)40(29,36)44/h9-14,18,23,27,30-36,41,44H,15-17,19-22H2,1-8H3/b12-11-,24-14-,25-9+,26-10+,29-13+/t23-,27-,30+,31-,32+,33-,34+,35-,36-,39+,40-/m0/s1
InChIKeyNSZTYARPRNHEHV-OCHOQITBSA-N
XLogP5.59
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.88
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,3'S,4S,5'S,6R,6'S,8R,10Z,13R,14Z,16Z,20S,21S,24R)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-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 (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

(1S,3'S,4S,5'S,6S,6'S,8S,10Z,13S,14Z,16Z,20S,21S,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
CID 163029230
6'-but-2-en-2-yl-3',12,24-trihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
CID 163044290
(6'-but-2-en-2-yl-3',24-dihydroxy-21-methoxy-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]-12-yl) 2-methylpropanoate
CID 78410139
(4S,4'S,5'S,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-4',24-dihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
CID 6438918
(6'-but-2-en-2-yl-3',21,24-trihydroxy-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]-12-yl) 2-methylpropanoate
CID 78410138
6'-but-2-en-2-yl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
CID 78410128
[(10E,14E,16E)-3',24-dihydroxy-21-methoxy-5',6',11,13,22-pentamethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] 2-methylhexanoate
CID 156963506
6'-ethyl-24-hydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
CID 85136665
[(1R,3'R,4S,4'S,5'R,6S,6'S,8R,10Z,12R,13S,14Z,16Z,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-5',11,13,22-tetramethyl-4'-(2-methylpropanoyloxy)-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl] (2R)-2-methylbutanoate
CID 163061458
(1R,4S,4'S,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-6'-(3-chlorobut-1-en-2-yl)-4',24-dihydroxy-21-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
CID 14782381
[(1R,3'R,4S,4'S,5'R,6S,6'R,8R,10Z,13R,14Z,16Z,20R,21R,24S)-6'-ethyl-3',21,24-trihydroxy-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]-4'-yl] (2S)-2-methylbutanoate
CID 162886338
(1R,4S,4'S,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-4',21,24-trihydroxy-5'-(hydroxymethyl)-11,13,22-trimethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
CID 162870357

Frequently Asked Questions

What is the IUPAC name of [(1S,3'S,4S,5'S,6R,6'S,8R,10Z,13R,14Z,16Z,20S,21S,24R)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-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 (E)-2-methylbut-2-enoate?
The IUPAC name of [(1S,3'S,4S,5'S,6R,6'S,8R,10Z,13R,14Z,16Z,20S,21S,24R)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-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 (E)-2-methylbut-2-enoate (CID 163055414) is [(1S,3'S,4S,5'S,6R,6'S,8R,10Z,13R,14Z,16Z,20S,21S,24R)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-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 (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,3'S,4S,5'S,6R,6'S,8R,10Z,13R,14Z,16Z,20S,21S,24R)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-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 (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,3'S,4S,5'S,6R,6'S,8R,10Z,13R,14Z,16Z,20S,21S,24R)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-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 (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OCC1=C[C@@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\C=C4\CO[C@@H]([C@H]1OC)[C@]42O)O[C@]1(C3)O[C@H](/C(C)=C/C)[C@@H](C)C[C@@H]1O.
What is the InChIKey of [(1S,3'S,4S,5'S,6R,6'S,8R,10Z,13R,14Z,16Z,20S,21S,24R)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-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 (E)-2-methylbut-2-enoate?
The InChIKey is NSZTYARPRNHEHV-OCHOQITBSA-N. The full InChI is InChI=1S/C40H56O10/c1-9-25(5)34-27(7)17-33(41)39(50-34)20-31-19-30(49-39)15-14-24(4)16-23(3)12-11-13-29-22-46-36-35(45-8)28(21-47-37(42)26(6)10-2)18-32(38(43)48-31)40(29,36)44/h9-14,18,23,27,30-36,41,44H,15-17,19-22H2,1-8H3/b12-11-,24-14-,25-9+,26-10+,29-13+/t23-,27-,30+,31-,32+,33-,34+,35-,36-,39+,40-/m0/s1.
What are the key properties of [(1S,3'S,4S,5'S,6R,6'S,8R,10Z,13R,14Z,16Z,20S,21S,24R)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-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 (E)-2-methylbut-2-enoate?
[(1S,3'S,4S,5'S,6R,6'S,8R,10Z,13R,14Z,16Z,20S,21S,24R)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-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 (E)-2-methylbut-2-enoate has a molecular weight of 696.88 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3'S,4S,5'S,6R,6'S,8R,10Z,13R,14Z,16Z,20S,21S,24R)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-21-methoxy-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 (E)-2-methylbut-2-enoate is sourced from PubChem (CID 163055414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).