[(3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(3R,6R)-2,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]oxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-methyloxolan-2-yl]oxy-6-methyloctanoate

C94H152Cl3NO22Si3 — CID 158237662

IUPAC[(3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(3R,6R)-2,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]oxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-methyloxolan-2-yl]oxy-6-methyloctanoate
SMILES[H]/N=C(/O[C@H]1OC(C)[C@H](OC(=O)C[C@H](C[C@H](OC(=O)C[C@H](C[C@H](O[C@@H]2O[C@@H](CC)C(O[Si](C)(C)C(C)(C)C)C2C)[C@@H](C)CC)O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)O[Si](C)(C)C(C)(C)C)C(C)C1O[C@@H]1OC(C)[C@H](O[C@@H]2OC[C@@H](OCc3ccccc3)C(O[C@@H]3OC[C@@H](OCc4ccccc4)C(OCc4ccccc4)C3C)C2C)C2OC(C)(C)OC21)C(Cl)(Cl)Cl
InChIInChI=1S/C94H152Cl3NO22Si3/c1-29-56(4)70(108-74(99)49-68(119-122(25,26)91(15,16)17)48-71(57(5)30-2)110-86-61(9)79(69(31-3)109-86)120-123(27,28)92(18,19)20)47-67(118-121(23,24)90(12,13)14)50-75(100)111-76-58(6)80(87(106-62(76)10)115-89(98)94(95,96)97)113-88-83-82(116-93(21,22)117-83)81(63(11)107-88)114-85-60(8)78(73(55-105-85)102-52-65-43-37-33-38-44-65)112-84-59(7)77(103-53-66-45-39-34-40-46-66)72(54-104-84)101-51-64-41-35-32-36-42-64/h32-46,56-63,67-73,76-88,98H,29-31,47-55H2,1-28H3/b98-89+/t56-,57-,58?,59?,60?,61?,62?,63?,67-,68-,69-,70-,71-,72+,73+,76+,77?,78?,79?,80?,81-,82?,83?,84-,85-,86-,87+,88-/m0/s1
InChIKeySECANSULLFUNSY-MWIHMWQZSA-N
MW1838.85 g/mol
LogP20.70
Rot. Bonds39

About [(3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(3R,6R)-2,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]oxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-methyloxolan-2-yl]oxy-6-methyloctanoate

[(3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(3R,6R)-2,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]oxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-methyloxolan-2-yl]oxy-6-methyloctanoate (PubChem CID 158237662) has the molecular formula C94H152Cl3NO22Si3 and a molecular weight of 1838.85 g/mol. Its IUPAC name is [(3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(3R,6R)-2,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]oxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-methyloxolan-2-yl]oxy-6-methyloctanoate.

Molecular Properties

Compound Name[(3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(3R,6R)-2,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]oxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-methyloxolan-2-yl]oxy-6-methyloctanoate
PubChem CID158237662
Molecular FormulaC94H152Cl3NO22Si3
Molecular Weight1838.85 g/mol
Exact Mass1835.92
IUPAC Name[(3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(3R,6R)-2,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]oxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-methyloxolan-2-yl]oxy-6-methyloctanoate
SMILES[H]/N=C(/O[C@H]1OC(C)[C@H](OC(=O)C[C@H](C[C@H](OC(=O)C[C@H](C[C@H](O[C@@H]2O[C@@H](CC)C(O[Si](C)(C)C(C)(C)C)C2C)[C@@H](C)CC)O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)O[Si](C)(C)C(C)(C)C)C(C)C1O[C@@H]1OC(C)[C@H](O[C@@H]2OC[C@@H](OCc3ccccc3)C(O[C@@H]3OC[C@@H](OCc4ccccc4)C(OCc4ccccc4)C3C)C2C)C2OC(C)(C)OC21)C(Cl)(Cl)Cl
InChIInChI=1S/C94H152Cl3NO22Si3/c1-29-56(4)70(108-74(99)49-68(119-122(25,26)91(15,16)17)48-71(57(5)30-2)110-86-61(9)79(69(31-3)109-86)120-123(27,28)92(18,19)20)47-67(118-121(23,24)90(12,13)14)50-75(100)111-76-58(6)80(87(106-62(76)10)115-89(98)94(95,96)97)113-88-83-82(116-93(21,22)117-83)81(63(11)107-88)114-85-60(8)78(73(55-105-85)102-52-65-43-37-33-38-44-65)112-84-59(7)77(103-53-66-45-39-34-40-46-66)72(54-104-84)101-51-64-41-35-32-36-42-64/h32-46,56-63,67-73,76-88,98H,29-31,47-55H2,1-28H3/b98-89+/t56-,57-,58?,59?,60?,61?,62?,63?,67-,68-,69-,70-,71-,72+,73+,76+,77?,78?,79?,80?,81-,82?,83?,84-,85-,86-,87+,88-/m0/s1
InChIKeySECANSULLFUNSY-MWIHMWQZSA-N
XLogP20.70
TPSA242.59 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds39
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001838.85
LogP ≤ 520.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(3R,6R)-2,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]oxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-methyloxolan-2-yl]oxy-6-methyloctanoate with MolForge

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Related Compounds

[(3aR,4S,6S,7S,7aS)-4-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 24787028
[6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 91207981
[(3aR,4S,6S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] 2,2,2-trichloroethanimidate
CID 24786930
[(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 174137753
[(2S,5R)-5-amino-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;[(2S,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]amino]-6-methyloctanoyl]amino]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]amino]-6-methyloctanoic acid;methane
CID 160697976
[(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 100950354
[(3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-5-[(2R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]oxy-3-[tert-butyl(dimethyl)silyl]oxy-6-methyloctanoate
CID 170516649
(2S,5R)-3-methyl-5-phenylmethoxy-2-[[(4R,6R,7S)-2,2,6-trimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-4-ol
CID 158953309
[(2S,3R,4R,5S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11283076
[5,6-dimethyl-3-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 157473620
[(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 25157486
(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-prop-2-enoxy-7-[(3R,4S,5R)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101430561

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(3R,6R)-2,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]oxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-methyloxolan-2-yl]oxy-6-methyloctanoate?
The IUPAC name of [(3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(3R,6R)-2,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]oxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-methyloxolan-2-yl]oxy-6-methyloctanoate (CID 158237662) is [(3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(3R,6R)-2,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]oxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-methyloxolan-2-yl]oxy-6-methyloctanoate.
What is the SMILES notation for [(3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(3R,6R)-2,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]oxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-methyloxolan-2-yl]oxy-6-methyloctanoate?
The canonical SMILES for [(3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(3R,6R)-2,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]oxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-methyloxolan-2-yl]oxy-6-methyloctanoate is [H]/N=C(/O[C@H]1OC(C)[C@H](OC(=O)C[C@H](C[C@H](OC(=O)C[C@H](C[C@H](O[C@@H]2O[C@@H](CC)C(O[Si](C)(C)C(C)(C)C)C2C)[C@@H](C)CC)O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)O[Si](C)(C)C(C)(C)C)C(C)C1O[C@@H]1OC(C)[C@H](O[C@@H]2OC[C@@H](OCc3ccccc3)C(O[C@@H]3OC[C@@H](OCc4ccccc4)C(OCc4ccccc4)C3C)C2C)C2OC(C)(C)OC21)C(Cl)(Cl)Cl.
What is the InChIKey of [(3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(3R,6R)-2,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]oxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-methyloxolan-2-yl]oxy-6-methyloctanoate?
The InChIKey is SECANSULLFUNSY-MWIHMWQZSA-N. The full InChI is InChI=1S/C94H152Cl3NO22Si3/c1-29-56(4)70(108-74(99)49-68(119-122(25,26)91(15,16)17)48-71(57(5)30-2)110-86-61(9)79(69(31-3)109-86)120-123(27,28)92(18,19)20)47-67(118-121(23,24)90(12,13)14)50-75(100)111-76-58(6)80(87(106-62(76)10)115-89(98)94(95,96)97)113-88-83-82(116-93(21,22)117-83)81(63(11)107-88)114-85-60(8)78(73(55-105-85)102-52-65-43-37-33-38-44-65)112-84-59(7)77(103-53-66-45-39-34-40-46-66)72(54-104-84)101-51-64-41-35-32-36-42-64/h32-46,56-63,67-73,76-88,98H,29-31,47-55H2,1-28H3/b98-89+/t56-,57-,58?,59?,60?,61?,62?,63?,67-,68-,69-,70-,71-,72+,73+,76+,77?,78?,79?,80?,81-,82?,83?,84-,85-,86-,87+,88-/m0/s1.
What are the key properties of [(3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(3R,6R)-2,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]oxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-methyloxolan-2-yl]oxy-6-methyloctanoate?
[(3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(3R,6R)-2,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]oxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-methyloxolan-2-yl]oxy-6-methyloctanoate has a molecular weight of 1838.85 g/mol, XLogP of 20.70, 39 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-8-[(3R,6R)-2,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxy-5-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl]oxy-3-methyl-8-oxooctan-4-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-methyloxolan-2-yl]oxy-6-methyloctanoate is sourced from PubChem (CID 158237662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).