methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R,6S,7R,10E,12R,13R,14E,16R)-3,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,6,12,14,16-pentamethyl-5-oxononadeca-10,14-dien-2-yl]-5-methyloxan-2-yl]propanoate

C46H88O7Si2 — CID 11216591

About methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R,6S,7R,10E,12R,13R,14E,16R)-3,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,6,12,14,16-pentamethyl-5-oxononadeca-10,14-dien-2-yl]-5-methyloxan-2-yl]propanoate

methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R,6S,7R,10E,12R,13R,14E,16R)-3,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,6,12,14,16-pentamethyl-5-oxononadeca-10,14-dien-2-yl]-5-methyloxan-2-yl]propanoate (PubChem CID 11216591) has the molecular formula C46H88O7Si2 and a molecular weight of 809.37 g/mol. Its IUPAC name is methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R,6S,7R,10E,12R,13R,14E,16R)-3,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,6,12,14,16-pentamethyl-5-oxononadeca-10,14-dien-2-yl]-5-methyloxan-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R,6S,7R,10E,12R,13R,14E,16R)-3,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,6,12,14,16-pentamethyl-5-oxononadeca-10,14-dien-2-yl]-5-methyloxan-2-yl]propanoate
• PubChem CID: 11216591
• Molecular Formula: C46H88O7Si2
• Molecular Weight: 809.37 g/mol
• Exact Mass: 808.61
• IUPAC Name: methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R,6S,7R,10E,12R,13R,14E,16R)-3,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,6,12,14,16-pentamethyl-5-oxononadeca-10,14-dien-2-yl]-5-methyloxan-2-yl]propanoate
• SMILES: CCC[C@@H](C)/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/CC[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1O[C@H]([C@H](C)C(=O)OC)CC[C@@H]1C
• InChI: InChI=1S/C46H88O7Si2/c1-21-24-30(2)29-33(5)41(52-54(17,18)45(10,11)12)31(3)25-22-23-26-38(47)34(6)40(48)36(8)43(53-55(19,20)46(13,14)15)37(9)42-32(4)27-28-39(51-42)35(7)44(49)50-16/h22,25,29-32,34-39,41-43,47H,21,23-24,26-28H2,1-20H3/b25-22+,33-29+/t30-,31-,32+,34+,35+,36+,37-,38-,39+,41-,42+,43+/m1/s1
• InChIKey: DOLSPCUNLDKYLW-YYYYRLFHSA-N
• XLogP: 11.95
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.37
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R,6S,7R,10E,12R,13R,14E,16R)-3,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,6,12,14,16-pentamethyl-5-oxononadeca-10,14-dien-2-yl]-5-methyloxan-2-yl]propanoate?

The IUPAC name of methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R,6S,7R,10E,12R,13R,14E,16R)-3,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,6,12,14,16-pentamethyl-5-oxononadeca-10,14-dien-2-yl]-5-methyloxan-2-yl]propanoate (CID 11216591) is methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R,6S,7R,10E,12R,13R,14E,16R)-3,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,6,12,14,16-pentamethyl-5-oxononadeca-10,14-dien-2-yl]-5-methyloxan-2-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R,6S,7R,10E,12R,13R,14E,16R)-3,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,6,12,14,16-pentamethyl-5-oxononadeca-10,14-dien-2-yl]-5-methyloxan-2-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R,6S,7R,10E,12R,13R,14E,16R)-3,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,6,12,14,16-pentamethyl-5-oxononadeca-10,14-dien-2-yl]-5-methyloxan-2-yl]propanoate is CCC[C@@H](C)/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/CC[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1O[C@H]([C@H](C)C(=O)OC)CC[C@@H]1C.

What is the InChIKey of methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R,6S,7R,10E,12R,13R,14E,16R)-3,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,6,12,14,16-pentamethyl-5-oxononadeca-10,14-dien-2-yl]-5-methyloxan-2-yl]propanoate?

The InChIKey is DOLSPCUNLDKYLW-YYYYRLFHSA-N. The full InChI is InChI=1S/C46H88O7Si2/c1-21-24-30(2)29-33(5)41(52-54(17,18)45(10,11)12)31(3)25-22-23-26-38(47)34(6)40(48)36(8)43(53-55(19,20)46(13,14)15)37(9)42-32(4)27-28-39(51-42)35(7)44(49)50-16/h22,25,29-32,34-39,41-43,47H,21,23-24,26-28H2,1-20H3/b25-22+,33-29+/t30-,31-,32+,34+,35+,36+,37-,38-,39+,41-,42+,43+/m1/s1.

What are the key properties of methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R,6S,7R,10E,12R,13R,14E,16R)-3,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,6,12,14,16-pentamethyl-5-oxononadeca-10,14-dien-2-yl]-5-methyloxan-2-yl]propanoate?

methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R,6S,7R,10E,12R,13R,14E,16R)-3,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,6,12,14,16-pentamethyl-5-oxononadeca-10,14-dien-2-yl]-5-methyloxan-2-yl]propanoate has a molecular weight of 809.37 g/mol, XLogP of 11.95, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3R,4R,6S,7R,10E,12R,13R,14E,16R)-3,13-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,6,12,14,16-pentamethyl-5-oxononadeca-10,14-dien-2-yl]-5-methyloxan-2-yl]propanoate is sourced from PubChem (CID 11216591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).