(3R,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,13R,14S,15S,16Z)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-5,7,9,11,13,15-hexamethyl-12-oxononadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one

C50H94O7Si3 — CID 11040242

About (3R,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,13R,14S,15S,16Z)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-5,7,9,11,13,15-hexamethyl-12-oxononadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one

(3R,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,13R,14S,15S,16Z)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-5,7,9,11,13,15-hexamethyl-12-oxononadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one (PubChem CID 11040242) has the molecular formula C50H94O7Si3 and a molecular weight of 891.55 g/mol. Its IUPAC name is (3R,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,13R,14S,15S,16Z)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-5,7,9,11,13,15-hexamethyl-12-oxononadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one.

Molecular Properties

• Compound Name: (3R,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,13R,14S,15S,16Z)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-5,7,9,11,13,15-hexamethyl-12-oxononadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one
• PubChem CID: 11040242
• Molecular Formula: C50H94O7Si3
• Molecular Weight: 891.55 g/mol
• Exact Mass: 890.63
• IUPAC Name: (3R,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,13R,14S,15S,16Z)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-5,7,9,11,13,15-hexamethyl-12-oxononadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one
• SMILES: C=C/C=C\[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\[C@H](C[C@@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C50H94O7Si3/c1-25-26-27-34(3)43(51)39(8)44(52)36(5)30-33(2)31-37(6)45(56-59(21,22)49(13,14)15)35(4)28-29-41(55-58(19,20)48(10,11)12)32-42-38(7)46(40(9)47(53)54-42)57-60(23,24)50(16,17)18/h25-29,31,34-43,45-46,51H,1,30,32H2,2-24H3/b27-26-,29-28-,33-31-/t34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,45-,46-/m0/s1
• InChIKey: VBVAYSNIAYWNDB-ZQCHTCTMSA-N
• XLogP: 13.49
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.55
LogP ≤ 5	13.49
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,13R,14S,15S,16Z)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-5,7,9,11,13,15-hexamethyl-12-oxononadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one?

The IUPAC name of (3R,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,13R,14S,15S,16Z)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-5,7,9,11,13,15-hexamethyl-12-oxononadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one (CID 11040242) is (3R,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,13R,14S,15S,16Z)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-5,7,9,11,13,15-hexamethyl-12-oxononadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one.

What is the SMILES notation for (3R,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,13R,14S,15S,16Z)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-5,7,9,11,13,15-hexamethyl-12-oxononadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one?

The canonical SMILES for (3R,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,13R,14S,15S,16Z)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-5,7,9,11,13,15-hexamethyl-12-oxononadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one is C=C/C=C\[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\[C@H](C[C@@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3R,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,13R,14S,15S,16Z)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-5,7,9,11,13,15-hexamethyl-12-oxononadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one?

The InChIKey is VBVAYSNIAYWNDB-ZQCHTCTMSA-N. The full InChI is InChI=1S/C50H94O7Si3/c1-25-26-27-34(3)43(51)39(8)44(52)36(5)30-33(2)31-37(6)45(56-59(21,22)49(13,14)15)35(4)28-29-41(55-58(19,20)48(10,11)12)32-42-38(7)46(40(9)47(53)54-42)57-60(23,24)50(16,17)18/h25-29,31,34-43,45-46,51H,1,30,32H2,2-24H3/b27-26-,29-28-,33-31-/t34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,45-,46-/m0/s1.

What are the key properties of (3R,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,13R,14S,15S,16Z)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-5,7,9,11,13,15-hexamethyl-12-oxononadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one?

(3R,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,13R,14S,15S,16Z)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-5,7,9,11,13,15-hexamethyl-12-oxononadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one has a molecular weight of 891.55 g/mol, XLogP of 13.49, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6S)-6-[(2S,3Z,5S,6S,7S,8Z,11S,13R,14S,15S,16Z)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-5,7,9,11,13,15-hexamethyl-12-oxononadeca-3,8,16,18-tetraenyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one is sourced from PubChem (CID 11040242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).