[(2R,3R)-1-[(2S,4E,5S,6S)-5-butanoyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoate

C73H120O16Si4 — CID 53392551

IUPAC[(2R,3R)-1-[(2S,4E,5S,6S)-5-butanoyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoate
SMILESC=C(C[C@@H](C[C@]1(OC)O[C@H](C[C@H](CC(=O)O[C@H](C[C@@H]2C/C(=C\C(=O)OC)[C@H](OC(=O)CCC)[C@](O)(C(C)(C)/C=C/C=O)O2)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](OC(C)=O)C1(C)C)O[Si](CC)(CC)CC)C[Si](C)(C)C
InChIInChI=1S/C73H120O16Si4/c1-25-36-64(76)84-67-55(45-65(77)80-18)44-56(86-73(67,79)70(14,15)41-35-42-74)47-62(53(6)87-91(23,24)68(8,9)10)83-66(78)49-58(89-93(69(11,12)13,60-37-31-29-32-38-60)61-39-33-30-34-40-61)46-57-48-63(82-54(7)75)71(16,17)72(81-19,85-57)50-59(43-52(5)51-90(20,21)22)88-92(26-2,27-3)28-4/h29-35,37-42,45,53,56-59,62-63,67,79H,5,25-28,36,43-44,46-51H2,1-4,6-24H3/b41-35+,55-45+/t53-,56+,57-,58-,59+,62-,63+,67+,72+,73-/m1/s1
InChIKeyRRTWBMCJUSRLCE-BQYSXWHESA-N
MW1366.09 g/mol
LogP14.65
Rot. Bonds34

About [(2R,3R)-1-[(2S,4E,5S,6S)-5-butanoyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoate

[(2R,3R)-1-[(2S,4E,5S,6S)-5-butanoyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoate (PubChem CID 53392551) has the molecular formula C73H120O16Si4 and a molecular weight of 1366.09 g/mol. Its IUPAC name is [(2R,3R)-1-[(2S,4E,5S,6S)-5-butanoyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoate.

Molecular Properties

Compound Name[(2R,3R)-1-[(2S,4E,5S,6S)-5-butanoyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoate
PubChem CID53392551
Molecular FormulaC73H120O16Si4
Molecular Weight1366.09 g/mol
Exact Mass1364.77
IUPAC Name[(2R,3R)-1-[(2S,4E,5S,6S)-5-butanoyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoate
SMILESC=C(C[C@@H](C[C@]1(OC)O[C@H](C[C@H](CC(=O)O[C@H](C[C@@H]2C/C(=C\C(=O)OC)[C@H](OC(=O)CCC)[C@](O)(C(C)(C)/C=C/C=O)O2)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](OC(C)=O)C1(C)C)O[Si](CC)(CC)CC)C[Si](C)(C)C
InChIInChI=1S/C73H120O16Si4/c1-25-36-64(76)84-67-55(45-65(77)80-18)44-56(86-73(67,79)70(14,15)41-35-42-74)47-62(53(6)87-91(23,24)68(8,9)10)83-66(78)49-58(89-93(69(11,12)13,60-37-31-29-32-38-60)61-39-33-30-34-40-61)46-57-48-63(82-54(7)75)71(16,17)72(81-19,85-57)50-59(43-52(5)51-90(20,21)22)88-92(26-2,27-3)28-4/h29-35,37-42,45,53,56-59,62-63,67,79H,5,25-28,36,43-44,46-51H2,1-4,6-24H3/b41-35+,55-45+/t53-,56+,57-,58-,59+,62-,63+,67+,72+,73-/m1/s1
InChIKeyRRTWBMCJUSRLCE-BQYSXWHESA-N
XLogP14.65
TPSA197.88 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001366.09
LogP ≤ 514.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3R)-1-[(2S,4E,5S,6S)-5-butanoyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoate with MolForge

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Related Compounds

[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,4S,6S)-4-carboxyoxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoyl]oxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 57327135
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-hydroxy-6-[(2R,3R)-2-hydroxy-3-phenylmethoxybutyl]-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-4-ylidene]acetate
CID 89003470
[(2S,3S,4E,6S)-6-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-hydroxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 57327162
[(2R,3S)-1-[(2S,4E,5S,6S)-5-acetyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-phenylmethoxybutan-2-yl] (3R)-3-hydroxy-4-[(2S,6R)-6-[[(4S,6S,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]oxan-2-yl]butanoate
CID 59094728
[(2S,3S,4E)-6-[(2R,3R)-2-hydroxy-3-phenylmethoxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 89316812
[(2S,3S,4E,6S)-6-[(2R)-2-hydroxy-3-phenylmethoxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 58932826
[(2S,3S,4E,6S)-6-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(1R,3S)-3-[[(4R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]methyl]cyclohexyl]butanoyl]oxypropyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] octanoate
CID 173495063
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-methoxy-6-[(3R)-2-[(4-methoxyphenyl)methoxy]-3-phenylmethoxybutyl]-2-propan-2-yloxan-4-ylidene]acetate;2-trimethylsilylethoxymethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-prop-2-enoyloxypropoxy)pentanoate
CID 91553733
(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6S)-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butan-1-ol
CID 57327149
[(2S,3S,4E,6S)-2-[(E)-4-[(2R,6S)-6-[[(2S,4S,6R)-4-acetyloxy-6-[(2R)-4-tert-butylsulfanyl-2-hydroxy-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]methyl]-4-methylideneoxan-2-yl]-2-methylbut-3-en-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-[(2R,3R)-2-[(4-methoxyphenyl)methoxy]-3-(phenylmethoxymethoxy)butyl]oxan-3-yl] (2E,4E)-octa-2,4-dienoate
CID 87214294
(3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-[(E)-3-[(2S,3S,4E,6S)-3-acetyloxy-6-[(2R,3R)-2,3-dihydroxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]-3-methylbut-1-enyl]-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoic acid
CID 139249736
[(2S,3S,6S)-6-(2,3-dihydroxypropyl)-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-5-oxopent-3-en-2-yl)oxan-3-yl] octanoate
CID 90940695

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-[(2S,4E,5S,6S)-5-butanoyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoate?
The IUPAC name of [(2R,3R)-1-[(2S,4E,5S,6S)-5-butanoyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoate (CID 53392551) is [(2R,3R)-1-[(2S,4E,5S,6S)-5-butanoyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoate.
What is the SMILES notation for [(2R,3R)-1-[(2S,4E,5S,6S)-5-butanoyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoate?
The canonical SMILES for [(2R,3R)-1-[(2S,4E,5S,6S)-5-butanoyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoate is C=C(C[C@@H](C[C@]1(OC)O[C@H](C[C@H](CC(=O)O[C@H](C[C@@H]2C/C(=C\C(=O)OC)[C@H](OC(=O)CCC)[C@](O)(C(C)(C)/C=C/C=O)O2)[C@@H](C)O[Si](C)(C)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](OC(C)=O)C1(C)C)O[Si](CC)(CC)CC)C[Si](C)(C)C.
What is the InChIKey of [(2R,3R)-1-[(2S,4E,5S,6S)-5-butanoyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoate?
The InChIKey is RRTWBMCJUSRLCE-BQYSXWHESA-N. The full InChI is InChI=1S/C73H120O16Si4/c1-25-36-64(76)84-67-55(45-65(77)80-18)44-56(86-73(67,79)70(14,15)41-35-42-74)47-62(53(6)87-91(23,24)68(8,9)10)83-66(78)49-58(89-93(69(11,12)13,60-37-31-29-32-38-60)61-39-33-30-34-40-61)46-57-48-63(82-54(7)75)71(16,17)72(81-19,85-57)50-59(43-52(5)51-90(20,21)22)88-92(26-2,27-3)28-4/h29-35,37-42,45,53,56-59,62-63,67,79H,5,25-28,36,43-44,46-51H2,1-4,6-24H3/b41-35+,55-45+/t53-,56+,57-,58-,59+,62-,63+,67+,72+,73-/m1/s1.
What are the key properties of [(2R,3R)-1-[(2S,4E,5S,6S)-5-butanoyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoate?
[(2R,3R)-1-[(2S,4E,5S,6S)-5-butanoyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoate has a molecular weight of 1366.09 g/mol, XLogP of 14.65, 34 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1-[(2S,4E,5S,6S)-5-butanoyloxy-6-hydroxy-4-(2-methoxy-2-oxoethylidene)-6-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoate is sourced from PubChem (CID 53392551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).