(3E,8S,11S,15E,17E)-20-[(E,2R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpent-3-en-2-yl]-12-(2-methoxyethoxymethoxy)-8,11-bis[(4-methoxyphenyl)methoxy]-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one

C62H82O10Si — CID 177436567

About (3E,8S,11S,15E,17E)-20-[(E,2R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpent-3-en-2-yl]-12-(2-methoxyethoxymethoxy)-8,11-bis[(4-methoxyphenyl)methoxy]-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one

(3E,8S,11S,15E,17E)-20-[(E,2R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpent-3-en-2-yl]-12-(2-methoxyethoxymethoxy)-8,11-bis[(4-methoxyphenyl)methoxy]-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one (PubChem CID 177436567) has the molecular formula C62H82O10Si and a molecular weight of 1015.41 g/mol. Its IUPAC name is (3E,8S,11S,15E,17E)-20-[(E,2R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpent-3-en-2-yl]-12-(2-methoxyethoxymethoxy)-8,11-bis[(4-methoxyphenyl)methoxy]-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one.

Molecular Properties

• Compound Name: (3E,8S,11S,15E,17E)-20-[(E,2R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpent-3-en-2-yl]-12-(2-methoxyethoxymethoxy)-8,11-bis[(4-methoxyphenyl)methoxy]-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one
• PubChem CID: 177436567
• Molecular Formula: C62H82O10Si
• Molecular Weight: 1015.41 g/mol
• Exact Mass: 1014.57
• IUPAC Name: (3E,8S,11S,15E,17E)-20-[(E,2R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpent-3-en-2-yl]-12-(2-methoxyethoxymethoxy)-8,11-bis[(4-methoxyphenyl)methoxy]-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one
• SMILES: COCCOCOC1CC/C=C/C=C(\C)CC([C@H](C)/C=C(\C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(=O)/C=C/CCC[C@H](OCc2ccc(OC)cc2)C=C[C@@H]1OCc1ccc(OC)cc1
• InChI: InChI=1S/C62H82O10Si/c1-48-22-14-10-20-28-58(70-47-67-41-40-64-7)59(69-46-52-32-36-54(66-9)37-33-52)39-38-55(68-45-51-30-34-53(65-8)35-31-51)23-15-11-21-29-61(63)72-60(43-48)50(3)42-49(2)44-71-73(62(4,5)6,56-24-16-12-17-25-56)57-26-18-13-19-27-57/h10,12-14,16-19,21-22,24-27,29-39,42,50,55,58-60H,11,15,20,23,28,40-41,43-47H2,1-9H3/b14-10+,29-21+,39-38?,48-22+,49-42+/t50-,55+,58?,59+,60?/m1/s1
• InChIKey: BDZHGNGRCKQLSO-RRJPNRPRSA-N
• XLogP: 12.22
• TPSA: 100.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.41
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,8S,11S,15E,17E)-20-[(E,2R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpent-3-en-2-yl]-12-(2-methoxyethoxymethoxy)-8,11-bis[(4-methoxyphenyl)methoxy]-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one?

The IUPAC name of (3E,8S,11S,15E,17E)-20-[(E,2R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpent-3-en-2-yl]-12-(2-methoxyethoxymethoxy)-8,11-bis[(4-methoxyphenyl)methoxy]-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one (CID 177436567) is (3E,8S,11S,15E,17E)-20-[(E,2R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpent-3-en-2-yl]-12-(2-methoxyethoxymethoxy)-8,11-bis[(4-methoxyphenyl)methoxy]-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one.

What is the SMILES notation for (3E,8S,11S,15E,17E)-20-[(E,2R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpent-3-en-2-yl]-12-(2-methoxyethoxymethoxy)-8,11-bis[(4-methoxyphenyl)methoxy]-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one?

The canonical SMILES for (3E,8S,11S,15E,17E)-20-[(E,2R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpent-3-en-2-yl]-12-(2-methoxyethoxymethoxy)-8,11-bis[(4-methoxyphenyl)methoxy]-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one is COCCOCOC1CC/C=C/C=C(\C)CC([C@H](C)/C=C(\C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(=O)/C=C/CCC[C@H](OCc2ccc(OC)cc2)C=C[C@@H]1OCc1ccc(OC)cc1.

What is the InChIKey of (3E,8S,11S,15E,17E)-20-[(E,2R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpent-3-en-2-yl]-12-(2-methoxyethoxymethoxy)-8,11-bis[(4-methoxyphenyl)methoxy]-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one?

The InChIKey is BDZHGNGRCKQLSO-RRJPNRPRSA-N. The full InChI is InChI=1S/C62H82O10Si/c1-48-22-14-10-20-28-58(70-47-67-41-40-64-7)59(69-46-52-32-36-54(66-9)37-33-52)39-38-55(68-45-51-30-34-53(65-8)35-31-51)23-15-11-21-29-61(63)72-60(43-48)50(3)42-49(2)44-71-73(62(4,5)6,56-24-16-12-17-25-56)57-26-18-13-19-27-57/h10,12-14,16-19,21-22,24-27,29-39,42,50,55,58-60H,11,15,20,23,28,40-41,43-47H2,1-9H3/b14-10+,29-21+,39-38?,48-22+,49-42+/t50-,55+,58?,59+,60?/m1/s1.

What are the key properties of (3E,8S,11S,15E,17E)-20-[(E,2R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpent-3-en-2-yl]-12-(2-methoxyethoxymethoxy)-8,11-bis[(4-methoxyphenyl)methoxy]-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one?

(3E,8S,11S,15E,17E)-20-[(E,2R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpent-3-en-2-yl]-12-(2-methoxyethoxymethoxy)-8,11-bis[(4-methoxyphenyl)methoxy]-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one has a molecular weight of 1015.41 g/mol, XLogP of 12.22, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,8S,11S,15E,17E)-20-[(E,2R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpent-3-en-2-yl]-12-(2-methoxyethoxymethoxy)-8,11-bis[(4-methoxyphenyl)methoxy]-18-methyl-1-oxacycloicosa-3,9,15,17-tetraen-2-one is sourced from PubChem (CID 177436567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).