prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate

C59H112O11Si4 — CID 11366753

About prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate

prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate (PubChem CID 11366753) has the molecular formula C59H112O11Si4 and a molecular weight of 1109.88 g/mol. Its IUPAC name is prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate.

Molecular Properties

• Compound Name: prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate
• PubChem CID: 11366753
• Molecular Formula: C59H112O11Si4
• Molecular Weight: 1109.88 g/mol
• Exact Mass: 1108.73
• IUPAC Name: prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate
• SMILES: C=CCOC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC)[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)C(=O)C[C@H](O)[C@@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)COCc1ccc(OC)cc1
• InChI: InChI=1S/C59H112O11Si4/c1-26-37-66-57(62)56(68-72(24,25)59(17,18)19)55(64-21)47(13)54(70-74(30-5,31-6)32-7)46(12)52(67-71(22,23)58(14,15)16)43(9)38-42(8)50(60)39-51(61)45(11)53(69-73(27-2,28-3)29-4)44(10)40-65-41-48-33-35-49(63-20)36-34-48/h26,33-36,38,42,44-47,51-56,61H,1,27-32,37,39-41H2,2-25H3/b43-38+/t42-,44-,45+,46+,47+,51-,52-,53+,54-,55-,56+/m0/s1
• InChIKey: PCKAQGRDMFRNBQ-RDAHALIWSA-N
• XLogP: 14.96
• TPSA: 128.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.88
LogP ≤ 5	14.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate?

The IUPAC name of prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate (CID 11366753) is prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate.

What is the SMILES notation for prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate?

The canonical SMILES for prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate is C=CCOC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC)[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@H](C)C(=O)C[C@H](O)[C@@H](C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)COCc1ccc(OC)cc1.

What is the InChIKey of prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate?

The InChIKey is PCKAQGRDMFRNBQ-RDAHALIWSA-N. The full InChI is InChI=1S/C59H112O11Si4/c1-26-37-66-57(62)56(68-72(24,25)59(17,18)19)55(64-21)47(13)54(70-74(30-5,31-6)32-7)46(12)52(67-71(22,23)58(14,15)16)43(9)38-42(8)50(60)39-51(61)45(11)53(69-73(27-2,28-3)29-4)44(10)40-65-41-48-33-35-49(63-20)36-34-48/h26,33-36,38,42,44-47,51-56,61H,1,27-32,37,39-41H2,2-25H3/b43-38+/t42-,44-,45+,46+,47+,51-,52-,53+,54-,55-,56+/m0/s1.

What are the key properties of prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate?

prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate has a molecular weight of 1109.88 g/mol, XLogP of 14.96, 36 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S,13S,14R,15R,16S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-3-methoxy-17-[(4-methoxyphenyl)methoxy]-4,6,8,10,14,16-hexamethyl-11-oxo-5,15-bis(triethylsilyloxy)heptadec-8-enoate is sourced from PubChem (CID 11366753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).