methyl (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(E,5S,6E,8S,10R,11R)-5-acetyloxy-8-[tert-butyl(diphenyl)silyl]oxy-10,11-dihydroxy-3,3-dimethyl-4-oxo-6-prop-2-enylidenedodec-1-enyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate

C57H82O14Si — CID 56590488

IUPACmethyl (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(E,5S,6E,8S,10R,11R)-5-acetyloxy-8-[tert-butyl(diphenyl)silyl]oxy-10,11-dihydroxy-3,3-dimethyl-4-oxo-6-prop-2-enylidenedodec-1-enyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate
SMILESC=C/C=C(\C[C@@H](C[C@@H](O)[C@@H](C)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@H]1CC(=C)C[C@@H](C[C@]2(OC)O[C@H](C[C@@H](O)CC(=O)OC)C[C@H](OC(C)=O)C2(C)C)O1
InChIInChI=1S/C57H82O14Si/c1-15-22-41(31-45(34-49(62)38(3)58)71-72(54(6,7)8,47-23-18-16-19-24-47)48-25-20-17-21-26-48)52(68-40(5)60)53(64)55(9,10)28-27-43-29-37(2)30-46(69-43)36-57(66-14)56(11,12)50(67-39(4)59)35-44(70-57)32-42(61)33-51(63)65-13/h15-28,38,42-46,49-50,52,58,61-62H,1-2,29-36H2,3-14H3/b28-27+,41-22+/t38-,42-,43+,44-,45+,46+,49-,50+,52+,57+/m1/s1
InChIKeyAINQYIQHZJKLII-SLGBFMGYSA-N
MW1019.35 g/mol
LogP7.55
Rot. Bonds24

About methyl (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(E,5S,6E,8S,10R,11R)-5-acetyloxy-8-[tert-butyl(diphenyl)silyl]oxy-10,11-dihydroxy-3,3-dimethyl-4-oxo-6-prop-2-enylidenedodec-1-enyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate

methyl (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(E,5S,6E,8S,10R,11R)-5-acetyloxy-8-[tert-butyl(diphenyl)silyl]oxy-10,11-dihydroxy-3,3-dimethyl-4-oxo-6-prop-2-enylidenedodec-1-enyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate (PubChem CID 56590488) has the molecular formula C57H82O14Si and a molecular weight of 1019.35 g/mol. Its IUPAC name is methyl (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(E,5S,6E,8S,10R,11R)-5-acetyloxy-8-[tert-butyl(diphenyl)silyl]oxy-10,11-dihydroxy-3,3-dimethyl-4-oxo-6-prop-2-enylidenedodec-1-enyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(E,5S,6E,8S,10R,11R)-5-acetyloxy-8-[tert-butyl(diphenyl)silyl]oxy-10,11-dihydroxy-3,3-dimethyl-4-oxo-6-prop-2-enylidenedodec-1-enyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate
PubChem CID56590488
Molecular FormulaC57H82O14Si
Molecular Weight1019.35 g/mol
Exact Mass1018.55
IUPAC Namemethyl (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(E,5S,6E,8S,10R,11R)-5-acetyloxy-8-[tert-butyl(diphenyl)silyl]oxy-10,11-dihydroxy-3,3-dimethyl-4-oxo-6-prop-2-enylidenedodec-1-enyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate
SMILESC=C/C=C(\C[C@@H](C[C@@H](O)[C@@H](C)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@H]1CC(=C)C[C@@H](C[C@]2(OC)O[C@H](C[C@@H](O)CC(=O)OC)C[C@H](OC(C)=O)C2(C)C)O1
InChIInChI=1S/C57H82O14Si/c1-15-22-41(31-45(34-49(62)38(3)58)71-72(54(6,7)8,47-23-18-16-19-24-47)48-25-20-17-21-26-48)52(68-40(5)60)53(64)55(9,10)28-27-43-29-37(2)30-46(69-43)36-57(66-14)56(11,12)50(67-39(4)59)35-44(70-57)32-42(61)33-51(63)65-13/h15-28,38,42-46,49-50,52,58,61-62H,1-2,29-36H2,3-14H3/b28-27+,41-22+/t38-,42-,43+,44-,45+,46+,49-,50+,52+,57+/m1/s1
InChIKeyAINQYIQHZJKLII-SLGBFMGYSA-N
XLogP7.55
TPSA193.58 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.35
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(E,5S,6E,8S,10R,11R)-5-acetyloxy-8-[tert-butyl(diphenyl)silyl]oxy-10,11-dihydroxy-3,3-dimethyl-4-oxo-6-prop-2-enylidenedodec-1-enyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(E,5S,6E,8S,10R,11R)-5-acetyloxy-8-[tert-butyl(diphenyl)silyl]oxy-10,11-dihydroxy-3,3-dimethyl-4-oxo-6-prop-2-enylidenedodec-1-enyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate?
The IUPAC name of methyl (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(E,5S,6E,8S,10R,11R)-5-acetyloxy-8-[tert-butyl(diphenyl)silyl]oxy-10,11-dihydroxy-3,3-dimethyl-4-oxo-6-prop-2-enylidenedodec-1-enyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate (CID 56590488) is methyl (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(E,5S,6E,8S,10R,11R)-5-acetyloxy-8-[tert-butyl(diphenyl)silyl]oxy-10,11-dihydroxy-3,3-dimethyl-4-oxo-6-prop-2-enylidenedodec-1-enyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate.
What is the SMILES notation for methyl (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(E,5S,6E,8S,10R,11R)-5-acetyloxy-8-[tert-butyl(diphenyl)silyl]oxy-10,11-dihydroxy-3,3-dimethyl-4-oxo-6-prop-2-enylidenedodec-1-enyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate?
The canonical SMILES for methyl (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(E,5S,6E,8S,10R,11R)-5-acetyloxy-8-[tert-butyl(diphenyl)silyl]oxy-10,11-dihydroxy-3,3-dimethyl-4-oxo-6-prop-2-enylidenedodec-1-enyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate is C=C/C=C(\C[C@@H](C[C@@H](O)[C@@H](C)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](OC(C)=O)C(=O)C(C)(C)/C=C/[C@H]1CC(=C)C[C@@H](C[C@]2(OC)O[C@H](C[C@@H](O)CC(=O)OC)C[C@H](OC(C)=O)C2(C)C)O1.
What is the InChIKey of methyl (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(E,5S,6E,8S,10R,11R)-5-acetyloxy-8-[tert-butyl(diphenyl)silyl]oxy-10,11-dihydroxy-3,3-dimethyl-4-oxo-6-prop-2-enylidenedodec-1-enyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate?
The InChIKey is AINQYIQHZJKLII-SLGBFMGYSA-N. The full InChI is InChI=1S/C57H82O14Si/c1-15-22-41(31-45(34-49(62)38(3)58)71-72(54(6,7)8,47-23-18-16-19-24-47)48-25-20-17-21-26-48)52(68-40(5)60)53(64)55(9,10)28-27-43-29-37(2)30-46(69-43)36-57(66-14)56(11,12)50(67-39(4)59)35-44(70-57)32-42(61)33-51(63)65-13/h15-28,38,42-46,49-50,52,58,61-62H,1-2,29-36H2,3-14H3/b28-27+,41-22+/t38-,42-,43+,44-,45+,46+,49-,50+,52+,57+/m1/s1.
What are the key properties of methyl (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(E,5S,6E,8S,10R,11R)-5-acetyloxy-8-[tert-butyl(diphenyl)silyl]oxy-10,11-dihydroxy-3,3-dimethyl-4-oxo-6-prop-2-enylidenedodec-1-enyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate?
methyl (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(E,5S,6E,8S,10R,11R)-5-acetyloxy-8-[tert-butyl(diphenyl)silyl]oxy-10,11-dihydroxy-3,3-dimethyl-4-oxo-6-prop-2-enylidenedodec-1-enyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate has a molecular weight of 1019.35 g/mol, XLogP of 7.55, 24 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-[(2R,4S,6S)-4-acetyloxy-6-[[(2S,6R)-6-[(E,5S,6E,8S,10R,11R)-5-acetyloxy-8-[tert-butyl(diphenyl)silyl]oxy-10,11-dihydroxy-3,3-dimethyl-4-oxo-6-prop-2-enylidenedodec-1-enyl]-4-methylideneoxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-hydroxybutanoate is sourced from PubChem (CID 56590488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).