(3S,6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-ol

C75H110O9Si2 — CID 87286808

About (3S,6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-ol

(3S,6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-ol (PubChem CID 87286808) has the molecular formula C75H110O9Si2 and a molecular weight of 1211.87 g/mol. Its IUPAC name is (3S,6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-ol.

Molecular Properties

• Compound Name: (3S,6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-ol
• PubChem CID: 87286808
• Molecular Formula: C75H110O9Si2
• Molecular Weight: 1211.87 g/mol
• Exact Mass: 1210.77
• IUPAC Name: (3S,6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-ol
• SMILES: COc1ccc(CO[C@@H]([C@@H](C)C=C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=CCOC(c2ccccc2)(c2ccccc2)c2ccccc2)O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)CC[C@H](O)C(C)C2OC(Cc3ccc(OC)cc3)OC[C@@H]2C)cc1
• InChI: InChI=1S/C75H110O9Si2/c1-54(36-47-68(76)59(6)72-58(5)52-79-70(82-72)50-60-38-43-65(77-13)44-39-60)49-57(4)71(80-53-61-40-45-66(78-14)46-41-61)56(3)37-42-67(83-85(15,16)73(7,8)9)51-69(84-86(17,18)74(10,11)12)55(2)29-28-48-81-75(62-30-22-19-23-31-62,63-32-24-20-25-33-63)64-34-26-21-27-35-64/h19-35,37-46,54-59,67-72,76H,36,47-53H2,1-18H3/t54-,55+,56-,57-,58-,59?,67+,68-,69-,70?,71-,72?/m0/s1
• InChIKey: CLSUODQDEHCFNX-QITJJNQOSA-N
• XLogP: 18.21
• TPSA: 94.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1211.87
LogP ≤ 5	18.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-ol?

The IUPAC name of (3S,6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-ol (CID 87286808) is (3S,6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-ol.

What is the SMILES notation for (3S,6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-ol?

The canonical SMILES for (3S,6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-ol is COc1ccc(CO[C@@H]([C@@H](C)C=C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=CCOC(c2ccccc2)(c2ccccc2)c2ccccc2)O[Si](C)(C)C(C)(C)C)[C@@H](C)C[C@@H](C)CC[C@H](O)C(C)C2OC(Cc3ccc(OC)cc3)OC[C@@H]2C)cc1.

What is the InChIKey of (3S,6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-ol?

The InChIKey is CLSUODQDEHCFNX-QITJJNQOSA-N. The full InChI is InChI=1S/C75H110O9Si2/c1-54(36-47-68(76)59(6)72-58(5)52-79-70(82-72)50-60-38-43-65(77-13)44-39-60)49-57(4)71(80-53-61-40-45-66(78-14)46-41-61)56(3)37-42-67(83-85(15,16)73(7,8)9)51-69(84-86(17,18)74(10,11)12)55(2)29-28-48-81-75(62-30-22-19-23-31-62,63-32-24-20-25-33-63)64-34-26-21-27-35-64/h19-35,37-46,54-59,67-72,76H,36,47-53H2,1-18H3/t54-,55+,56-,57-,58-,59?,67+,68-,69-,70?,71-,72?/m0/s1.

What are the key properties of (3S,6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-ol?

(3S,6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-ol has a molecular weight of 1211.87 g/mol, XLogP of 18.21, 32 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,8S,9R,10S,13S,15S,16R)-13,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(4-methoxyphenyl)methoxy]-2-[(5S)-2-[(4-methoxyphenyl)methyl]-5-methyl-1,3-dioxan-4-yl]-6,8,10,16-tetramethyl-19-trityloxynonadeca-11,17-dien-3-ol is sourced from PubChem (CID 87286808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).