(3R)-4-[(2S,6R)-6-[[(2S,6R)-6-[(E)-3-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid

C54H80O12Si — CID 131733240

IUPAC(3R)-4-[(2S,6R)-6-[[(2S,6R)-6-[(E)-3-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid
SMILESC=C1C[C@H](C[C@@H]2CC(=C)C[C@H](/C=C/C(C)(C)[C@]3(OC)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)OCOCc4ccccc4)CCC3=O)O2)O[C@H](C[C@H](CC(=O)O)OCc2ccc(OC)cc2)C1
InChIInChI=1S/C54H80O12Si/c1-37-26-43(63-47(27-37)31-48-29-38(2)28-46(64-48)30-45(33-51(56)57)61-35-41-18-20-42(58-9)21-19-41)24-25-53(7,8)54(59-10)50(55)23-22-44(65-54)32-49(66-67(11,12)52(4,5)6)39(3)62-36-60-34-40-16-14-13-15-17-40/h13-21,24-25,39,43-49H,1-2,22-23,26-36H2,3-12H3,(H,56,57)/b25-24+/t39-,43+,44+,45-,46+,47+,48-,49-,54-/m1/s1
InChIKeyVQIHFSGKTIMQBB-JZOQVSPZSA-N
MW949.31 g/mol
LogP11.08
Rot. Bonds24

About (3R)-4-[(2S,6R)-6-[[(2S,6R)-6-[(E)-3-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid

(3R)-4-[(2S,6R)-6-[[(2S,6R)-6-[(E)-3-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid (PubChem CID 131733240) has the molecular formula C54H80O12Si and a molecular weight of 949.31 g/mol. Its IUPAC name is (3R)-4-[(2S,6R)-6-[[(2S,6R)-6-[(E)-3-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid.

Molecular Properties

Compound Name(3R)-4-[(2S,6R)-6-[[(2S,6R)-6-[(E)-3-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid
PubChem CID131733240
Molecular FormulaC54H80O12Si
Molecular Weight949.31 g/mol
Exact Mass948.54
IUPAC Name(3R)-4-[(2S,6R)-6-[[(2S,6R)-6-[(E)-3-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid
SMILESC=C1C[C@H](C[C@@H]2CC(=C)C[C@H](/C=C/C(C)(C)[C@]3(OC)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)OCOCc4ccccc4)CCC3=O)O2)O[C@H](C[C@H](CC(=O)O)OCc2ccc(OC)cc2)C1
InChIInChI=1S/C54H80O12Si/c1-37-26-43(63-47(27-37)31-48-29-38(2)28-46(64-48)30-45(33-51(56)57)61-35-41-18-20-42(58-9)21-19-41)24-25-53(7,8)54(59-10)50(55)23-22-44(65-54)32-49(66-67(11,12)52(4,5)6)39(3)62-36-60-34-40-16-14-13-15-17-40/h13-21,24-25,39,43-49H,1-2,22-23,26-36H2,3-12H3,(H,56,57)/b25-24+/t39-,43+,44+,45-,46+,47+,48-,49-,54-/m1/s1
InChIKeyVQIHFSGKTIMQBB-JZOQVSPZSA-N
XLogP11.08
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.31
LogP ≤ 511.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R)-4-[(2S,6R)-6-[[(2S,6R)-6-[(E)-3-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid 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 (3R)-4-[(2S,6R)-6-[[(2S,6R)-6-[(E)-3-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid?
The IUPAC name of (3R)-4-[(2S,6R)-6-[[(2S,6R)-6-[(E)-3-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid (CID 131733240) is (3R)-4-[(2S,6R)-6-[[(2S,6R)-6-[(E)-3-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid.
What is the SMILES notation for (3R)-4-[(2S,6R)-6-[[(2S,6R)-6-[(E)-3-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid?
The canonical SMILES for (3R)-4-[(2S,6R)-6-[[(2S,6R)-6-[(E)-3-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid is C=C1C[C@H](C[C@@H]2CC(=C)C[C@H](/C=C/C(C)(C)[C@]3(OC)O[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)OCOCc4ccccc4)CCC3=O)O2)O[C@H](C[C@H](CC(=O)O)OCc2ccc(OC)cc2)C1.
What is the InChIKey of (3R)-4-[(2S,6R)-6-[[(2S,6R)-6-[(E)-3-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid?
The InChIKey is VQIHFSGKTIMQBB-JZOQVSPZSA-N. The full InChI is InChI=1S/C54H80O12Si/c1-37-26-43(63-47(27-37)31-48-29-38(2)28-46(64-48)30-45(33-51(56)57)61-35-41-18-20-42(58-9)21-19-41)24-25-53(7,8)54(59-10)50(55)23-22-44(65-54)32-49(66-67(11,12)52(4,5)6)39(3)62-36-60-34-40-16-14-13-15-17-40/h13-21,24-25,39,43-49H,1-2,22-23,26-36H2,3-12H3,(H,56,57)/b25-24+/t39-,43+,44+,45-,46+,47+,48-,49-,54-/m1/s1.
What are the key properties of (3R)-4-[(2S,6R)-6-[[(2S,6R)-6-[(E)-3-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid?
(3R)-4-[(2S,6R)-6-[[(2S,6R)-6-[(E)-3-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid has a molecular weight of 949.31 g/mol, XLogP of 11.08, 24 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(2S,6R)-6-[[(2S,6R)-6-[(E)-3-[(2S,6S)-6-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxymethoxy)butyl]-2-methoxy-3-oxooxan-2-yl]-3-methylbut-1-enyl]-4-methylideneoxan-2-yl]methyl]-4-methylideneoxan-2-yl]-3-[(4-methoxyphenyl)methoxy]butanoic acid is sourced from PubChem (CID 131733240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).