(1S,3R,6R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-7-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol

C50H68O7S2Si — CID 11239942

IUPAC(1S,3R,6R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-7-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol
SMILESCC(C)[Si](C#C/C=C\C[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](OCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](CC5(C)SCCCS5)O[C@@H]4C[C@@H]3O[C@@H]2C=C[C@H]1O)(C(C)C)C(C)C
InChIInChI=1S/C50H68O7S2Si/c1-34(2)60(35(3)4,36(5)6)29-16-10-15-22-40-39(51)23-24-41-42(54-40)25-26-43-44(55-41)30-45-48(57-43)49(53-33-38-20-13-9-14-21-38)47(52-32-37-18-11-8-12-19-37)46(56-45)31-50(7)58-27-17-28-59-50/h8-15,18-21,23-26,34-36,39-49,51H,17,22,27-28,30-33H2,1-7H3/b15-10-/t39-,40-,41-,42+,43-,44+,45-,46+,47+,48-,49-/m1/s1
InChIKeyHSPXSHVTRZHMBA-XMVHCWTLSA-N
MW873.31 g/mol
LogP10.23
Rot. Bonds13

About (1S,3R,6R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-7-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol

(1S,3R,6R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-7-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol (PubChem CID 11239942) has the molecular formula C50H68O7S2Si and a molecular weight of 873.31 g/mol. Its IUPAC name is (1S,3R,6R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-7-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol.

Molecular Properties

Compound Name(1S,3R,6R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-7-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol
PubChem CID11239942
Molecular FormulaC50H68O7S2Si
Molecular Weight873.31 g/mol
Exact Mass872.42
IUPAC Name(1S,3R,6R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-7-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol
SMILESCC(C)[Si](C#C/C=C\C[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](OCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](CC5(C)SCCCS5)O[C@@H]4C[C@@H]3O[C@@H]2C=C[C@H]1O)(C(C)C)C(C)C
InChIInChI=1S/C50H68O7S2Si/c1-34(2)60(35(3)4,36(5)6)29-16-10-15-22-40-39(51)23-24-41-42(54-40)25-26-43-44(55-41)30-45-48(57-43)49(53-33-38-20-13-9-14-21-38)47(52-32-37-18-11-8-12-19-37)46(56-45)31-50(7)58-27-17-28-59-50/h8-15,18-21,23-26,34-36,39-49,51H,17,22,27-28,30-33H2,1-7H3/b15-10-/t39-,40-,41-,42+,43-,44+,45-,46+,47+,48-,49-/m1/s1
InChIKeyHSPXSHVTRZHMBA-XMVHCWTLSA-N
XLogP10.23
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.31
LogP ≤ 510.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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,6R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-7-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol with MolForge

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Related Compounds

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(6S,8aS)-8-[(2S)-1-cyclohexyl-5-phenylpent-3-yn-2-yl]oxy-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-7-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol?
The IUPAC name of (1S,3R,6R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-7-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol (CID 11239942) is (1S,3R,6R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-7-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol.
What is the SMILES notation for (1S,3R,6R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-7-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol?
The canonical SMILES for (1S,3R,6R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-7-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol is CC(C)[Si](C#C/C=C\C[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](OCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](CC5(C)SCCCS5)O[C@@H]4C[C@@H]3O[C@@H]2C=C[C@H]1O)(C(C)C)C(C)C.
What is the InChIKey of (1S,3R,6R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-7-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol?
The InChIKey is HSPXSHVTRZHMBA-XMVHCWTLSA-N. The full InChI is InChI=1S/C50H68O7S2Si/c1-34(2)60(35(3)4,36(5)6)29-16-10-15-22-40-39(51)23-24-41-42(54-40)25-26-43-44(55-41)30-45-48(57-43)49(53-33-38-20-13-9-14-21-38)47(52-32-37-18-11-8-12-19-37)46(56-45)31-50(7)58-27-17-28-59-50/h8-15,18-21,23-26,34-36,39-49,51H,17,22,27-28,30-33H2,1-7H3/b15-10-/t39-,40-,41-,42+,43-,44+,45-,46+,47+,48-,49-/m1/s1.
What are the key properties of (1S,3R,6R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-7-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol?
(1S,3R,6R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-7-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol has a molecular weight of 873.31 g/mol, XLogP of 10.23, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-15,16-bis(phenylmethoxy)-7-[(Z)-5-tri(propan-2-yl)silylpent-2-en-4-ynyl]-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol is sourced from PubChem (CID 11239942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).