(5S,6S,7R,8R,9S,13S,14S,15S,18S)-19-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-ol

C54H106O9Si3 — CID 91242067

About (5S,6S,7R,8R,9S,13S,14S,15S,18S)-19-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-ol

(5S,6S,7R,8R,9S,13S,14S,15S,18S)-19-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-ol (PubChem CID 91242067) has the molecular formula C54H106O9Si3 and a molecular weight of 983.69 g/mol. Its IUPAC name is (5S,6S,7R,8R,9S,13S,14S,15S,18S)-19-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-ol.

Molecular Properties

• Compound Name: (5S,6S,7R,8R,9S,13S,14S,15S,18S)-19-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-ol
• PubChem CID: 91242067
• Molecular Formula: C54H106O9Si3
• Molecular Weight: 983.69 g/mol
• Exact Mass: 982.71
• IUPAC Name: (5S,6S,7R,8R,9S,13S,14S,15S,18S)-19-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-ol
• SMILES: C=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC(C)=C[C@H](C)[C@@H](OCOC)[C@@H](C)C=C[C@H](C[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)OCOC
• InChI: InChI=1S/C54H106O9Si3/c1-27-28-29-38(3)47(55)43(8)49(61-64(21,22)52(10,11)12)41(6)33-37(2)32-40(5)48(59-36-57-20)39(4)30-31-45(58-35-56-19)34-46-42(7)50(62-65(23,24)53(13,14)15)44(9)51(60-46)63-66(25,26)54(16,17)18/h27-32,38-51,55H,1,33-36H2,2-26H3/t38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49+,50-,51-/m0/s1
• InChIKey: NWTYZPOVYZYERG-JXLHAHCESA-N
• XLogP: 14.33
• TPSA: 94.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.69
LogP ≤ 5	14.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R,8R,9S,13S,14S,15S,18S)-19-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-ol?

The IUPAC name of (5S,6S,7R,8R,9S,13S,14S,15S,18S)-19-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-ol (CID 91242067) is (5S,6S,7R,8R,9S,13S,14S,15S,18S)-19-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-ol.

What is the SMILES notation for (5S,6S,7R,8R,9S,13S,14S,15S,18S)-19-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-ol?

The canonical SMILES for (5S,6S,7R,8R,9S,13S,14S,15S,18S)-19-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-ol is C=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC(C)=C[C@H](C)[C@@H](OCOC)[C@@H](C)C=C[C@H](C[C@@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)OCOC.

What is the InChIKey of (5S,6S,7R,8R,9S,13S,14S,15S,18S)-19-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-ol?

The InChIKey is NWTYZPOVYZYERG-JXLHAHCESA-N. The full InChI is InChI=1S/C54H106O9Si3/c1-27-28-29-38(3)47(55)43(8)49(61-64(21,22)52(10,11)12)41(6)33-37(2)32-40(5)48(59-36-57-20)39(4)30-31-45(58-35-56-19)34-46-42(7)50(62-65(23,24)53(13,14)15)44(9)51(60-46)63-66(25,26)54(16,17)18/h27-32,38-51,55H,1,33-36H2,2-26H3/t38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49+,50-,51-/m0/s1.

What are the key properties of (5S,6S,7R,8R,9S,13S,14S,15S,18S)-19-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-ol?

(5S,6S,7R,8R,9S,13S,14S,15S,18S)-19-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-ol has a molecular weight of 983.69 g/mol, XLogP of 14.33, 27 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R,8R,9S,13S,14S,15S,18S)-19-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-8-[tert-butyl(dimethyl)silyl]oxy-14,18-bis(methoxymethoxy)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-ol is sourced from PubChem (CID 91242067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).