prop-2-enyl (E,2R,3S,4S,6R,7R,10S,13S,14R,15R,16S,17S)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-4,6,8,10,14-pentamethyl-17-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5,11-dioxo-16-(prop-2-enoxycarbonyloxymethyl)-15-triethylsilyloxyheptadec-8-enoate

C63H118O14Si4 — CID 11412242

IUPACprop-2-enyl (E,2R,3S,4S,6R,7R,10S,13S,14R,15R,16S,17S)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-4,6,8,10,14-pentamethyl-17-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5,11-dioxo-16-(prop-2-enoxycarbonyloxymethyl)-15-triethylsilyloxyheptadec-8-enoate
SMILESC=CCOC(=O)OC[C@@H]([C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O)CC(=O)[C@@H](C)/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)[C@@H](C)[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OCC=C)[C@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)O[C@@H]1[C@@H](C)/C=C\C
InChIInChI=1S/C63H118O14Si4/c1-30-36-42(7)56-63(22,73-56)57(77-80(28,29)62(19,20)21)48(41-72-59(68)71-38-32-3)53(76-81(33-4,34-5)35-6)45(10)50(65)40-49(64)43(8)39-44(9)52(74-78(24,25)60(13,14)15)46(11)51(66)47(12)54(69-23)55(58(67)70-37-31-2)75-79(26,27)61(16,17)18/h30-32,36,39,42-43,45-48,50,52-57,65H,2-3,33-35,37-38,40-41H2,1,4-29H3/b36-30-,44-39+/t42-,43-,45+,46-,47+,48-,50-,52-,53+,54-,55+,56+,57-,63+/m0/s1
InChIKeyNCMJGKAEPQCHFL-VSQLBDLFSA-N
MW1211.97 g/mol
LogP15.00
Rot. Bonds36

About prop-2-enyl (E,2R,3S,4S,6R,7R,10S,13S,14R,15R,16S,17S)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-4,6,8,10,14-pentamethyl-17-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5,11-dioxo-16-(prop-2-enoxycarbonyloxymethyl)-15-triethylsilyloxyheptadec-8-enoate

prop-2-enyl (E,2R,3S,4S,6R,7R,10S,13S,14R,15R,16S,17S)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-4,6,8,10,14-pentamethyl-17-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5,11-dioxo-16-(prop-2-enoxycarbonyloxymethyl)-15-triethylsilyloxyheptadec-8-enoate (PubChem CID 11412242) has the molecular formula C63H118O14Si4 and a molecular weight of 1211.97 g/mol. Its IUPAC name is prop-2-enyl (E,2R,3S,4S,6R,7R,10S,13S,14R,15R,16S,17S)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-4,6,8,10,14-pentamethyl-17-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5,11-dioxo-16-(prop-2-enoxycarbonyloxymethyl)-15-triethylsilyloxyheptadec-8-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E,2R,3S,4S,6R,7R,10S,13S,14R,15R,16S,17S)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-4,6,8,10,14-pentamethyl-17-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5,11-dioxo-16-(prop-2-enoxycarbonyloxymethyl)-15-triethylsilyloxyheptadec-8-enoate
PubChem CID11412242
Molecular FormulaC63H118O14Si4
Molecular Weight1211.97 g/mol
Exact Mass1210.76
IUPAC Nameprop-2-enyl (E,2R,3S,4S,6R,7R,10S,13S,14R,15R,16S,17S)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-4,6,8,10,14-pentamethyl-17-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5,11-dioxo-16-(prop-2-enoxycarbonyloxymethyl)-15-triethylsilyloxyheptadec-8-enoate
SMILESC=CCOC(=O)OC[C@@H]([C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O)CC(=O)[C@@H](C)/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)[C@@H](C)[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OCC=C)[C@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)O[C@@H]1[C@@H](C)/C=C\C
InChIInChI=1S/C63H118O14Si4/c1-30-36-42(7)56-63(22,73-56)57(77-80(28,29)62(19,20)21)48(41-72-59(68)71-38-32-3)53(76-81(33-4,34-5)35-6)45(10)50(65)40-49(64)43(8)39-44(9)52(74-78(24,25)60(13,14)15)46(11)51(66)47(12)54(69-23)55(58(67)70-37-31-2)75-79(26,27)61(16,17)18/h30-32,36,39,42-43,45-48,50,52-57,65H,2-3,33-35,37-38,40-41H2,1,4-29H3/b36-30-,44-39+/t42-,43-,45+,46-,47+,48-,50-,52-,53+,54-,55+,56+,57-,63+/m0/s1
InChIKeyNCMJGKAEPQCHFL-VSQLBDLFSA-N
XLogP15.00
TPSA174.88 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds36
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.97
LogP ≤ 515.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze prop-2-enyl (E,2R,3S,4S,6R,7R,10S,13S,14R,15R,16S,17S)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-4,6,8,10,14-pentamethyl-17-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5,11-dioxo-16-(prop-2-enoxycarbonyloxymethyl)-15-triethylsilyloxyheptadec-8-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E,2R,3S,4S,6R,7R,10S,13S,14R,15R,16S,17S)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-4,6,8,10,14-pentamethyl-17-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5,11-dioxo-16-(prop-2-enoxycarbonyloxymethyl)-15-triethylsilyloxyheptadec-8-enoate?
The IUPAC name of prop-2-enyl (E,2R,3S,4S,6R,7R,10S,13S,14R,15R,16S,17S)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-4,6,8,10,14-pentamethyl-17-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5,11-dioxo-16-(prop-2-enoxycarbonyloxymethyl)-15-triethylsilyloxyheptadec-8-enoate (CID 11412242) is prop-2-enyl (E,2R,3S,4S,6R,7R,10S,13S,14R,15R,16S,17S)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-4,6,8,10,14-pentamethyl-17-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5,11-dioxo-16-(prop-2-enoxycarbonyloxymethyl)-15-triethylsilyloxyheptadec-8-enoate.
What is the SMILES notation for prop-2-enyl (E,2R,3S,4S,6R,7R,10S,13S,14R,15R,16S,17S)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-4,6,8,10,14-pentamethyl-17-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5,11-dioxo-16-(prop-2-enoxycarbonyloxymethyl)-15-triethylsilyloxyheptadec-8-enoate?
The canonical SMILES for prop-2-enyl (E,2R,3S,4S,6R,7R,10S,13S,14R,15R,16S,17S)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-4,6,8,10,14-pentamethyl-17-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5,11-dioxo-16-(prop-2-enoxycarbonyloxymethyl)-15-triethylsilyloxyheptadec-8-enoate is C=CCOC(=O)OC[C@@H]([C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O)CC(=O)[C@@H](C)/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)[C@@H](C)[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OCC=C)[C@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)O[C@@H]1[C@@H](C)/C=C\C.
What is the InChIKey of prop-2-enyl (E,2R,3S,4S,6R,7R,10S,13S,14R,15R,16S,17S)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-4,6,8,10,14-pentamethyl-17-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5,11-dioxo-16-(prop-2-enoxycarbonyloxymethyl)-15-triethylsilyloxyheptadec-8-enoate?
The InChIKey is NCMJGKAEPQCHFL-VSQLBDLFSA-N. The full InChI is InChI=1S/C63H118O14Si4/c1-30-36-42(7)56-63(22,73-56)57(77-80(28,29)62(19,20)21)48(41-72-59(68)71-38-32-3)53(76-81(33-4,34-5)35-6)45(10)50(65)40-49(64)43(8)39-44(9)52(74-78(24,25)60(13,14)15)46(11)51(66)47(12)54(69-23)55(58(67)70-37-31-2)75-79(26,27)61(16,17)18/h30-32,36,39,42-43,45-48,50,52-57,65H,2-3,33-35,37-38,40-41H2,1,4-29H3/b36-30-,44-39+/t42-,43-,45+,46-,47+,48-,50-,52-,53+,54-,55+,56+,57-,63+/m0/s1.
What are the key properties of prop-2-enyl (E,2R,3S,4S,6R,7R,10S,13S,14R,15R,16S,17S)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-4,6,8,10,14-pentamethyl-17-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5,11-dioxo-16-(prop-2-enoxycarbonyloxymethyl)-15-triethylsilyloxyheptadec-8-enoate?
prop-2-enyl (E,2R,3S,4S,6R,7R,10S,13S,14R,15R,16S,17S)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-4,6,8,10,14-pentamethyl-17-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5,11-dioxo-16-(prop-2-enoxycarbonyloxymethyl)-15-triethylsilyloxyheptadec-8-enoate has a molecular weight of 1211.97 g/mol, XLogP of 15.00, 36 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E,2R,3S,4S,6R,7R,10S,13S,14R,15R,16S,17S)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-4,6,8,10,14-pentamethyl-17-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]-5,11-dioxo-16-(prop-2-enoxycarbonyloxymethyl)-15-triethylsilyloxyheptadec-8-enoate is sourced from PubChem (CID 11412242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).