[(3R,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-di(propan-2-yl)silyloxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate

C69H93NO12Si — CID 123891677

IUPAC[(3R,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-di(propan-2-yl)silyloxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
SMILESCCCCCCCCCCCCCCC1OC(=O)O[C@H]1[C@H](CC[C@]1(OC)OC(COC(=O)c2ccccc2)[C@@H](O[SiH](C(C)C)C(C)C)[C@@H](OCc2ccccc2)C1OCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C69H93NO12Si/c1-7-8-9-10-11-12-13-14-15-16-17-33-44-60-62(80-68(73)79-60)59(70(47-54-34-23-18-24-35-54)67(72)78-50-57-40-29-21-30-41-57)45-46-69(74-6)65(76-49-56-38-27-20-28-39-56)64(75-48-55-36-25-19-26-37-55)63(82-83(52(2)3)53(4)5)61(81-69)51-77-66(71)58-42-31-22-32-43-58/h18-32,34-43,52-53,59-65,83H,7-17,33,44-51H2,1-6H3/t59-,60?,61?,62-,63+,64+,65?,69-/m0/s1
InChIKeyOGSHIDGQTBMLCR-NCSHCXIKSA-N
MW1156.58 g/mol
LogP15.67
Rot. Bonds36

About [(3R,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-di(propan-2-yl)silyloxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate

[(3R,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-di(propan-2-yl)silyloxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate (PubChem CID 123891677) has the molecular formula C69H93NO12Si and a molecular weight of 1156.58 g/mol. Its IUPAC name is [(3R,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-di(propan-2-yl)silyloxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3R,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-di(propan-2-yl)silyloxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
PubChem CID123891677
Molecular FormulaC69H93NO12Si
Molecular Weight1156.58 g/mol
Exact Mass1155.65
IUPAC Name[(3R,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-di(propan-2-yl)silyloxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
SMILESCCCCCCCCCCCCCCC1OC(=O)O[C@H]1[C@H](CC[C@]1(OC)OC(COC(=O)c2ccccc2)[C@@H](O[SiH](C(C)C)C(C)C)[C@@H](OCc2ccccc2)C1OCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C69H93NO12Si/c1-7-8-9-10-11-12-13-14-15-16-17-33-44-60-62(80-68(73)79-60)59(70(47-54-34-23-18-24-35-54)67(72)78-50-57-40-29-21-30-41-57)45-46-69(74-6)65(76-49-56-38-27-20-28-39-56)64(75-48-55-36-25-19-26-37-55)63(82-83(52(2)3)53(4)5)61(81-69)51-77-66(71)58-42-31-22-32-43-58/h18-32,34-43,52-53,59-65,83H,7-17,33,44-51H2,1-6H3/t59-,60?,61?,62-,63+,64+,65?,69-/m0/s1
InChIKeyOGSHIDGQTBMLCR-NCSHCXIKSA-N
XLogP15.67
TPSA137.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001156.58
LogP ≤ 515.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-di(propan-2-yl)silyloxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate?
The IUPAC name of [(3R,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-di(propan-2-yl)silyloxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate (CID 123891677) is [(3R,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-di(propan-2-yl)silyloxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3R,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-di(propan-2-yl)silyloxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate?
The canonical SMILES for [(3R,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-di(propan-2-yl)silyloxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate is CCCCCCCCCCCCCCC1OC(=O)O[C@H]1[C@H](CC[C@]1(OC)OC(COC(=O)c2ccccc2)[C@@H](O[SiH](C(C)C)C(C)C)[C@@H](OCc2ccccc2)C1OCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of [(3R,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-di(propan-2-yl)silyloxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate?
The InChIKey is OGSHIDGQTBMLCR-NCSHCXIKSA-N. The full InChI is InChI=1S/C69H93NO12Si/c1-7-8-9-10-11-12-13-14-15-16-17-33-44-60-62(80-68(73)79-60)59(70(47-54-34-23-18-24-35-54)67(72)78-50-57-40-29-21-30-41-57)45-46-69(74-6)65(76-49-56-38-27-20-28-39-56)64(75-48-55-36-25-19-26-37-55)63(82-83(52(2)3)53(4)5)61(81-69)51-77-66(71)58-42-31-22-32-43-58/h18-32,34-43,52-53,59-65,83H,7-17,33,44-51H2,1-6H3/t59-,60?,61?,62-,63+,64+,65?,69-/m0/s1.
What are the key properties of [(3R,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-di(propan-2-yl)silyloxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate?
[(3R,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-di(propan-2-yl)silyloxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate has a molecular weight of 1156.58 g/mol, XLogP of 15.67, 36 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-di(propan-2-yl)silyloxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 123891677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).