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

C41H48O7S2 — CID 11274079

IUPAC(1S,3R,6S,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-7-[(Z)-pent-2-en-4-ynyl]-15,16-bis(phenylmethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol
SMILESC#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
InChIInChI=1S/C41H48O7S2/c1-3-4-7-17-31-30(42)18-19-32-33(45-31)20-21-34-35(46-32)24-36-39(48-34)40(44-27-29-15-10-6-11-16-29)38(43-26-28-13-8-5-9-14-28)37(47-36)25-41(2)49-22-12-23-50-41/h1,4-11,13-16,18-21,30-40,42H,12,17,22-27H2,2H3/b7-4-/t30-,31+,32+,33-,34+,35-,36+,37-,38-,39+,40+/m0/s1
InChIKeyTYCVLXUGGZQIJN-OQHMKWOHSA-N
MW716.96 g/mol
LogP6.65
Rot. Bonds10

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

(1S,3R,6S,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-7-[(Z)-pent-2-en-4-ynyl]-15,16-bis(phenylmethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol (PubChem CID 11274079) has the molecular formula C41H48O7S2 and a molecular weight of 716.96 g/mol. Its IUPAC name is (1S,3R,6S,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-7-[(Z)-pent-2-en-4-ynyl]-15,16-bis(phenylmethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol.

Molecular Properties

Compound Name(1S,3R,6S,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-7-[(Z)-pent-2-en-4-ynyl]-15,16-bis(phenylmethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol
PubChem CID11274079
Molecular FormulaC41H48O7S2
Molecular Weight716.96 g/mol
Exact Mass716.28
IUPAC Name(1S,3R,6S,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-7-[(Z)-pent-2-en-4-ynyl]-15,16-bis(phenylmethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol
SMILESC#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
InChIInChI=1S/C41H48O7S2/c1-3-4-7-17-31-30(42)18-19-32-33(45-31)20-21-34-35(46-32)24-36-39(48-34)40(44-27-29-15-10-6-11-16-29)38(43-26-28-13-8-5-9-14-28)37(47-36)25-41(2)49-22-12-23-50-41/h1,4-11,13-16,18-21,30-40,42H,12,17,22-27H2,2H3/b7-4-/t30-,31+,32+,33-,34+,35-,36+,37-,38-,39+,40+/m0/s1
InChIKeyTYCVLXUGGZQIJN-OQHMKWOHSA-N
XLogP6.65
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.96
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,3R,6S,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-7-[(Z)-pent-2-en-4-ynyl]-15,16-bis(phenylmethoxy)-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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CID 102325488
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CID 10577393

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-7-[(Z)-pent-2-en-4-ynyl]-15,16-bis(phenylmethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol?
The IUPAC name of (1S,3R,6S,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-7-[(Z)-pent-2-en-4-ynyl]-15,16-bis(phenylmethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol (CID 11274079) is (1S,3R,6S,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-7-[(Z)-pent-2-en-4-ynyl]-15,16-bis(phenylmethoxy)-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,6S,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-7-[(Z)-pent-2-en-4-ynyl]-15,16-bis(phenylmethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol?
The canonical SMILES for (1S,3R,6S,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-7-[(Z)-pent-2-en-4-ynyl]-15,16-bis(phenylmethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol is 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.
What is the InChIKey of (1S,3R,6S,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-7-[(Z)-pent-2-en-4-ynyl]-15,16-bis(phenylmethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol?
The InChIKey is TYCVLXUGGZQIJN-OQHMKWOHSA-N. The full InChI is InChI=1S/C41H48O7S2/c1-3-4-7-17-31-30(42)18-19-32-33(45-31)20-21-34-35(46-32)24-36-39(48-34)40(44-27-29-15-10-6-11-16-29)38(43-26-28-13-8-5-9-14-28)37(47-36)25-41(2)49-22-12-23-50-41/h1,4-11,13-16,18-21,30-40,42H,12,17,22-27H2,2H3/b7-4-/t30-,31+,32+,33-,34+,35-,36+,37-,38-,39+,40+/m0/s1.
What are the key properties of (1S,3R,6S,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-7-[(Z)-pent-2-en-4-ynyl]-15,16-bis(phenylmethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol?
(1S,3R,6S,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-7-[(Z)-pent-2-en-4-ynyl]-15,16-bis(phenylmethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol has a molecular weight of 716.96 g/mol, XLogP of 6.65, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,7R,9S,12R,14R,15R,16S,17S,19R)-17-[(2-methyl-1,3-dithian-2-yl)methyl]-7-[(Z)-pent-2-en-4-ynyl]-15,16-bis(phenylmethoxy)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosa-4,10-dien-6-ol is sourced from PubChem (CID 11274079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).