(1S,3R,5R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-5-triethylsilyl-7-[(E)-5-tri(propan-2-yl)silyloxypent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-10-en-6-one

C56H82O8S2Si2 — CID 101138744

IUPAC(1S,3R,5R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-5-triethylsilyl-7-[(E)-5-tri(propan-2-yl)silyloxypent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-10-en-6-one
SMILESCC[Si](CC)(CC)[C@@H]1C[C@H]2O[C@H]3C[C@H]4O[C@@H](CC5(C)SCCCS5)[C@H](OCc5ccccc5)[C@@H](OCc5ccccc5)[C@@H]4O[C@@H]3C=C[C@@H]2O[C@H](C/C=C/C#CO[Si](C(C)C)(C(C)C)C(C)C)C1=O
InChIInChI=1S/C56H82O8S2Si2/c1-11-67(12-2,13-3)51-35-48-44(61-46(52(51)57)28-21-16-22-31-60-68(39(4)5,40(6)7)41(8)9)29-30-45-47(62-48)34-49-54(64-45)55(59-38-43-26-19-15-20-27-43)53(58-37-42-24-17-14-18-25-42)50(63-49)36-56(10)65-32-23-33-66-56/h14-21,24-27,29-30,39-41,44-51,53-55H,11-13,23,28,32-38H2,1-10H3/b21-16+/t44-,45+,46+,47-,48+,49+,50-,51+,53-,54+,55+/m0/s1
InChIKeyYGOJEZUDDKTNCJ-UISWXKOZSA-N
MW1003.57 g/mol
LogP13.09
Rot. Bonds18

About (1S,3R,5R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-5-triethylsilyl-7-[(E)-5-tri(propan-2-yl)silyloxypent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-10-en-6-one

(1S,3R,5R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-5-triethylsilyl-7-[(E)-5-tri(propan-2-yl)silyloxypent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-10-en-6-one (PubChem CID 101138744) has the molecular formula C56H82O8S2Si2 and a molecular weight of 1003.57 g/mol. Its IUPAC name is (1S,3R,5R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-5-triethylsilyl-7-[(E)-5-tri(propan-2-yl)silyloxypent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-10-en-6-one.

Molecular Properties

Compound Name(1S,3R,5R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-5-triethylsilyl-7-[(E)-5-tri(propan-2-yl)silyloxypent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-10-en-6-one
PubChem CID101138744
Molecular FormulaC56H82O8S2Si2
Molecular Weight1003.57 g/mol
Exact Mass1002.50
IUPAC Name(1S,3R,5R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-5-triethylsilyl-7-[(E)-5-tri(propan-2-yl)silyloxypent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-10-en-6-one
SMILESCC[Si](CC)(CC)[C@@H]1C[C@H]2O[C@H]3C[C@H]4O[C@@H](CC5(C)SCCCS5)[C@H](OCc5ccccc5)[C@@H](OCc5ccccc5)[C@@H]4O[C@@H]3C=C[C@@H]2O[C@H](C/C=C/C#CO[Si](C(C)C)(C(C)C)C(C)C)C1=O
InChIInChI=1S/C56H82O8S2Si2/c1-11-67(12-2,13-3)51-35-48-44(61-46(52(51)57)28-21-16-22-31-60-68(39(4)5,40(6)7)41(8)9)29-30-45-47(62-48)34-49-54(64-45)55(59-38-43-26-19-15-20-27-43)53(58-37-42-24-17-14-18-25-42)50(63-49)36-56(10)65-32-23-33-66-56/h14-21,24-27,29-30,39-41,44-51,53-55H,11-13,23,28,32-38H2,1-10H3/b21-16+/t44-,45+,46+,47-,48+,49+,50-,51+,53-,54+,55+/m0/s1
InChIKeyYGOJEZUDDKTNCJ-UISWXKOZSA-N
XLogP13.09
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.57
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,3R,5R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-5-triethylsilyl-7-[(E)-5-tri(propan-2-yl)silyloxypent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-10-en-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-5-triethylsilyl-7-[(E)-5-tri(propan-2-yl)silyloxypent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-10-en-6-one?
The IUPAC name of (1S,3R,5R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-5-triethylsilyl-7-[(E)-5-tri(propan-2-yl)silyloxypent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-10-en-6-one (CID 101138744) is (1S,3R,5R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-5-triethylsilyl-7-[(E)-5-tri(propan-2-yl)silyloxypent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-10-en-6-one.
What is the SMILES notation for (1S,3R,5R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-5-triethylsilyl-7-[(E)-5-tri(propan-2-yl)silyloxypent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-10-en-6-one?
The canonical SMILES for (1S,3R,5R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-5-triethylsilyl-7-[(E)-5-tri(propan-2-yl)silyloxypent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-10-en-6-one is CC[Si](CC)(CC)[C@@H]1C[C@H]2O[C@H]3C[C@H]4O[C@@H](CC5(C)SCCCS5)[C@H](OCc5ccccc5)[C@@H](OCc5ccccc5)[C@@H]4O[C@@H]3C=C[C@@H]2O[C@H](C/C=C/C#CO[Si](C(C)C)(C(C)C)C(C)C)C1=O.
What is the InChIKey of (1S,3R,5R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-5-triethylsilyl-7-[(E)-5-tri(propan-2-yl)silyloxypent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-10-en-6-one?
The InChIKey is YGOJEZUDDKTNCJ-UISWXKOZSA-N. The full InChI is InChI=1S/C56H82O8S2Si2/c1-11-67(12-2,13-3)51-35-48-44(61-46(52(51)57)28-21-16-22-31-60-68(39(4)5,40(6)7)41(8)9)29-30-45-47(62-48)34-49-54(64-45)55(59-38-43-26-19-15-20-27-43)53(58-37-42-24-17-14-18-25-42)50(63-49)36-56(10)65-32-23-33-66-56/h14-21,24-27,29-30,39-41,44-51,53-55H,11-13,23,28,32-38H2,1-10H3/b21-16+/t44-,45+,46+,47-,48+,49+,50-,51+,53-,54+,55+/m0/s1.
What are the key properties of (1S,3R,5R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-5-triethylsilyl-7-[(E)-5-tri(propan-2-yl)silyloxypent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-10-en-6-one?
(1S,3R,5R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-5-triethylsilyl-7-[(E)-5-tri(propan-2-yl)silyloxypent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-10-en-6-one has a molecular weight of 1003.57 g/mol, XLogP of 13.09, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-5-triethylsilyl-7-[(E)-5-tri(propan-2-yl)silyloxypent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icos-10-en-6-one is sourced from PubChem (CID 101138744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).