(1R,2S,5R,7S,9S,10R,14S,15R,19R)-19-ethyl-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-15-tri(propan-2-yl)silyloxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

C42H70O9Si — CID 138981336

IUPAC(1R,2S,5R,7S,9S,10R,14S,15R,19R)-19-ethyl-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-15-tri(propan-2-yl)silyloxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILESCC[C@@H]1CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C(=O)C2=C[C@H]3[C@H](C=C[C@H]4C[C@H](OC5OC(C)C(OC)C(OC)C5OC)C[C@H]34)[C@H]2CC(=O)O1
InChIInChI=1S/C42H70O9Si/c1-13-29-15-14-16-36(51-52(23(2)3,24(4)5)25(6)7)26(8)38(44)35-21-33-31(34(35)22-37(43)49-29)18-17-28-19-30(20-32(28)33)50-42-41(47-12)40(46-11)39(45-10)27(9)48-42/h17-18,21,23-34,36,39-42H,13-16,19-20,22H2,1-12H3/t26-,27?,28-,29+,30-,31-,32-,33-,34+,36+,39?,40?,41?,42?/m0/s1
InChIKeyJLKUYEWXUMFTMD-JLHJGNQKSA-N
MW747.10 g/mol
LogP8.21
Rot. Bonds11

About (1R,2S,5R,7S,9S,10R,14S,15R,19R)-19-ethyl-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-15-tri(propan-2-yl)silyloxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

(1R,2S,5R,7S,9S,10R,14S,15R,19R)-19-ethyl-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-15-tri(propan-2-yl)silyloxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (PubChem CID 138981336) has the molecular formula C42H70O9Si and a molecular weight of 747.10 g/mol. Its IUPAC name is (1R,2S,5R,7S,9S,10R,14S,15R,19R)-19-ethyl-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-15-tri(propan-2-yl)silyloxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione.

Molecular Properties

Compound Name(1R,2S,5R,7S,9S,10R,14S,15R,19R)-19-ethyl-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-15-tri(propan-2-yl)silyloxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
PubChem CID138981336
Molecular FormulaC42H70O9Si
Molecular Weight747.10 g/mol
Exact Mass746.48
IUPAC Name(1R,2S,5R,7S,9S,10R,14S,15R,19R)-19-ethyl-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-15-tri(propan-2-yl)silyloxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILESCC[C@@H]1CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C(=O)C2=C[C@H]3[C@H](C=C[C@H]4C[C@H](OC5OC(C)C(OC)C(OC)C5OC)C[C@H]34)[C@H]2CC(=O)O1
InChIInChI=1S/C42H70O9Si/c1-13-29-15-14-16-36(51-52(23(2)3,24(4)5)25(6)7)26(8)38(44)35-21-33-31(34(35)22-37(43)49-29)18-17-28-19-30(20-32(28)33)50-42-41(47-12)40(46-11)39(45-10)27(9)48-42/h17-18,21,23-34,36,39-42H,13-16,19-20,22H2,1-12H3/t26-,27?,28-,29+,30-,31-,32-,33-,34+,36+,39?,40?,41?,42?/m0/s1
InChIKeyJLKUYEWXUMFTMD-JLHJGNQKSA-N
XLogP8.21
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.10
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,2S,5R,7S,9S,10R,14S,15R,19R)-19-ethyl-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-15-tri(propan-2-yl)silyloxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione with MolForge

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Related Compounds

Spinosyn A 17-pseudoaglycone
CID 11767113
Rhamnosyl tetracyclic spinosyn pseudoaglycone
CID 90658056
2',3'-O-methyl-rhamnosyl tetracyclic spinosyn pseudoaglycone
CID 90658688
2'-O-methyl-rhamnosyl tetracyclic spinosyn pseudoaglycone
CID 90659061
(1S,2S,5R,7S,9S,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-hydroxy-4,14-dimethyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 162846503
(1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-hydroxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 162898304
(1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-hydroxy-7-[(2R,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 162902014
(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-butyl-15-hydroxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 162910035
(1S,2R,5S,7R,9R,10S,14R,15S,19R)-15-hydroxy-19-[(E,3S)-3-hydroxybut-1-enyl]-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 163004859
(1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-hydroxy-7-[(2R,3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 163036063
(1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(1E)-buta-1,3-dienyl]-15-hydroxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 163062146
(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-hydroxy-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 121297169

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,7S,9S,10R,14S,15R,19R)-19-ethyl-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-15-tri(propan-2-yl)silyloxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The IUPAC name of (1R,2S,5R,7S,9S,10R,14S,15R,19R)-19-ethyl-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-15-tri(propan-2-yl)silyloxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione (CID 138981336) is (1R,2S,5R,7S,9S,10R,14S,15R,19R)-19-ethyl-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-15-tri(propan-2-yl)silyloxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione.
What is the SMILES notation for (1R,2S,5R,7S,9S,10R,14S,15R,19R)-19-ethyl-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-15-tri(propan-2-yl)silyloxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The canonical SMILES for (1R,2S,5R,7S,9S,10R,14S,15R,19R)-19-ethyl-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-15-tri(propan-2-yl)silyloxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is CC[C@@H]1CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C(=O)C2=C[C@H]3[C@H](C=C[C@H]4C[C@H](OC5OC(C)C(OC)C(OC)C5OC)C[C@H]34)[C@H]2CC(=O)O1.
What is the InChIKey of (1R,2S,5R,7S,9S,10R,14S,15R,19R)-19-ethyl-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-15-tri(propan-2-yl)silyloxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
The InChIKey is JLKUYEWXUMFTMD-JLHJGNQKSA-N. The full InChI is InChI=1S/C42H70O9Si/c1-13-29-15-14-16-36(51-52(23(2)3,24(4)5)25(6)7)26(8)38(44)35-21-33-31(34(35)22-37(43)49-29)18-17-28-19-30(20-32(28)33)50-42-41(47-12)40(46-11)39(45-10)27(9)48-42/h17-18,21,23-34,36,39-42H,13-16,19-20,22H2,1-12H3/t26-,27?,28-,29+,30-,31-,32-,33-,34+,36+,39?,40?,41?,42?/m0/s1.
What are the key properties of (1R,2S,5R,7S,9S,10R,14S,15R,19R)-19-ethyl-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-15-tri(propan-2-yl)silyloxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione?
(1R,2S,5R,7S,9S,10R,14S,15R,19R)-19-ethyl-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-15-tri(propan-2-yl)silyloxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione has a molecular weight of 747.10 g/mol, XLogP of 8.21, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,7S,9S,10R,14S,15R,19R)-19-ethyl-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-15-tri(propan-2-yl)silyloxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione is sourced from PubChem (CID 138981336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).