(2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-bis[(3,4-dimethoxyphenyl)methoxy]-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-(2-trimethylsilylethoxymethoxy)butyl]-5,5-dimethyl-4-oxooxan-2-yl]-methoxymethyl]-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enamide

C61H93NO17Si2 — CID 66575393

IUPAC(2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-bis[(3,4-dimethoxyphenyl)methoxy]-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-(2-trimethylsilylethoxymethoxy)butyl]-5,5-dimethyl-4-oxooxan-2-yl]-methoxymethyl]-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enamide
SMILESC=C(C)C[C@H](OC)[C@H](OCOCC[Si](C)(C)C)C(=O)N[C@@H](OC)[C@@H]1CC(=O)C(C)(C)[C@@H](C[C@H](OCOCC[Si](C)(C)C)[C@@H](C)[C@H]2Cc3c(C)c(OCc4ccc(OC)c(OC)c4)cc(OCc4ccc(OC)c(OC)c4)c3C(=O)O2)O1
InChIInChI=1S/C61H93NO17Si2/c1-38(2)27-52(70-11)57(77-37-73-24-26-81(16,17)18)58(64)62-59(71-12)53-32-54(63)61(5,6)55(78-53)33-47(76-36-72-23-25-80(13,14)15)40(4)48-30-43-39(3)46(74-34-41-19-21-44(66-7)49(28-41)68-9)31-51(56(43)60(65)79-48)75-35-42-20-22-45(67-8)50(29-42)69-10/h19-22,28-29,31,40,47-48,52-53,55,57,59H,1,23-27,30,32-37H2,2-18H3,(H,62,64)/t40-,47+,48-,52+,53+,55-,57+,59+/m1/s1
InChIKeyMNAPAADJGYJJLX-UIKYTCLXSA-N
MW1168.58 g/mol
LogP10.51
Rot. Bonds34

About (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-bis[(3,4-dimethoxyphenyl)methoxy]-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-(2-trimethylsilylethoxymethoxy)butyl]-5,5-dimethyl-4-oxooxan-2-yl]-methoxymethyl]-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enamide

(2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-bis[(3,4-dimethoxyphenyl)methoxy]-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-(2-trimethylsilylethoxymethoxy)butyl]-5,5-dimethyl-4-oxooxan-2-yl]-methoxymethyl]-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enamide (PubChem CID 66575393) has the molecular formula C61H93NO17Si2 and a molecular weight of 1168.58 g/mol. Its IUPAC name is (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-bis[(3,4-dimethoxyphenyl)methoxy]-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-(2-trimethylsilylethoxymethoxy)butyl]-5,5-dimethyl-4-oxooxan-2-yl]-methoxymethyl]-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enamide.

Molecular Properties

Compound Name(2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-bis[(3,4-dimethoxyphenyl)methoxy]-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-(2-trimethylsilylethoxymethoxy)butyl]-5,5-dimethyl-4-oxooxan-2-yl]-methoxymethyl]-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enamide
PubChem CID66575393
Molecular FormulaC61H93NO17Si2
Molecular Weight1168.58 g/mol
Exact Mass1167.60
IUPAC Name(2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-bis[(3,4-dimethoxyphenyl)methoxy]-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-(2-trimethylsilylethoxymethoxy)butyl]-5,5-dimethyl-4-oxooxan-2-yl]-methoxymethyl]-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enamide
SMILESC=C(C)C[C@H](OC)[C@H](OCOCC[Si](C)(C)C)C(=O)N[C@@H](OC)[C@@H]1CC(=O)C(C)(C)[C@@H](C[C@H](OCOCC[Si](C)(C)C)[C@@H](C)[C@H]2Cc3c(C)c(OCc4ccc(OC)c(OC)c4)cc(OCc4ccc(OC)c(OC)c4)c3C(=O)O2)O1
InChIInChI=1S/C61H93NO17Si2/c1-38(2)27-52(70-11)57(77-37-73-24-26-81(16,17)18)58(64)62-59(71-12)53-32-54(63)61(5,6)55(78-53)33-47(76-36-72-23-25-80(13,14)15)40(4)48-30-43-39(3)46(74-34-41-19-21-44(66-7)49(28-41)68-9)31-51(56(43)60(65)79-48)75-35-42-20-22-45(67-8)50(29-42)69-10/h19-22,28-29,31,40,47-48,52-53,55,57,59H,1,23-27,30,32-37H2,2-18H3,(H,62,64)/t40-,47+,48-,52+,53+,55-,57+,59+/m1/s1
InChIKeyMNAPAADJGYJJLX-UIKYTCLXSA-N
XLogP10.51
TPSA192.46 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001168.58
LogP ≤ 510.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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 (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-bis[(3,4-dimethoxyphenyl)methoxy]-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-(2-trimethylsilylethoxymethoxy)butyl]-5,5-dimethyl-4-oxooxan-2-yl]-methoxymethyl]-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enamide with MolForge

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Related Compounds

N-[(S)-[(2S,6R)-6-[3-(6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl)-2-hydroxybutyl]-5,5-dimethyl-4-oxooxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide
CID 23231719
2-trimethylsilylethyl N-[(S)-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-8-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxo-6-(2-trimethylsilylethoxymethoxy)-3,4-dihydroisochromen-3-yl]butyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]carbamate
CID 56649964
(2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,7-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-4-phenylbutanamide
CID 101488198
1-[(2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-isocyano-3,3-dimethyloxan-2-yl]butan-2-one;(2S)-3-methoxy-2,5-dimethylhex-5-enoic acid;methyl 4,6-bis[(4-methoxyphenyl)methoxy]-3-methyl-2-(2-oxoethyl)benzoate
CID 159387982
(2S)-N-[(S)-(3,4-dimethoxyphenyl)methoxy-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 177399850
(2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethylpiperidin-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-4-phenylbutanamide
CID 44594338
[(3R)-3-[(E,2R,3S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-10-[[(2S,3S)-3-methoxy-5-methyl-6-phenylmethoxy-2-tri(propan-2-yl)silyloxyhexanoyl]amino]-6,6-dimethyldec-9-en-2-yl]-5-methyl-1-oxo-8-tri(propan-2-yl)silyloxy-3,4-dihydroisochromen-6-yl] acetate
CID 102319252
4-(hydroxymethyl)-1-[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]pyridin-2-one
CID 58580238
(2R,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-methyl-3,4-dihydro-2H-chromen-3-ol;(E)-5-methoxy-3-methyl-4-methylidenehept-5-en-2-one
CID 143904314
[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[[3-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]carbamate
CID 166072967
(4S,5R,6S,8S,9S,12R,13S)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(3,4-dimethoxyphenyl)methoxymethoxy]-8-methoxy-13-[(2R,3R)-5-methoxy-3-methyloxolan-2-yl]-5,9-dimethyltetradec-1-en-4-ol
CID 132918569
4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylbutanamide
CID 68669823

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-bis[(3,4-dimethoxyphenyl)methoxy]-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-(2-trimethylsilylethoxymethoxy)butyl]-5,5-dimethyl-4-oxooxan-2-yl]-methoxymethyl]-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enamide?
The IUPAC name of (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-bis[(3,4-dimethoxyphenyl)methoxy]-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-(2-trimethylsilylethoxymethoxy)butyl]-5,5-dimethyl-4-oxooxan-2-yl]-methoxymethyl]-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enamide (CID 66575393) is (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-bis[(3,4-dimethoxyphenyl)methoxy]-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-(2-trimethylsilylethoxymethoxy)butyl]-5,5-dimethyl-4-oxooxan-2-yl]-methoxymethyl]-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enamide.
What is the SMILES notation for (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-bis[(3,4-dimethoxyphenyl)methoxy]-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-(2-trimethylsilylethoxymethoxy)butyl]-5,5-dimethyl-4-oxooxan-2-yl]-methoxymethyl]-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enamide?
The canonical SMILES for (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-bis[(3,4-dimethoxyphenyl)methoxy]-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-(2-trimethylsilylethoxymethoxy)butyl]-5,5-dimethyl-4-oxooxan-2-yl]-methoxymethyl]-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enamide is C=C(C)C[C@H](OC)[C@H](OCOCC[Si](C)(C)C)C(=O)N[C@@H](OC)[C@@H]1CC(=O)C(C)(C)[C@@H](C[C@H](OCOCC[Si](C)(C)C)[C@@H](C)[C@H]2Cc3c(C)c(OCc4ccc(OC)c(OC)c4)cc(OCc4ccc(OC)c(OC)c4)c3C(=O)O2)O1.
What is the InChIKey of (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-bis[(3,4-dimethoxyphenyl)methoxy]-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-(2-trimethylsilylethoxymethoxy)butyl]-5,5-dimethyl-4-oxooxan-2-yl]-methoxymethyl]-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enamide?
The InChIKey is MNAPAADJGYJJLX-UIKYTCLXSA-N. The full InChI is InChI=1S/C61H93NO17Si2/c1-38(2)27-52(70-11)57(77-37-73-24-26-81(16,17)18)58(64)62-59(71-12)53-32-54(63)61(5,6)55(78-53)33-47(76-36-72-23-25-80(13,14)15)40(4)48-30-43-39(3)46(74-34-41-19-21-44(66-7)49(28-41)68-9)31-51(56(43)60(65)79-48)75-35-42-20-22-45(67-8)50(29-42)69-10/h19-22,28-29,31,40,47-48,52-53,55,57,59H,1,23-27,30,32-37H2,2-18H3,(H,62,64)/t40-,47+,48-,52+,53+,55-,57+,59+/m1/s1.
What are the key properties of (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-bis[(3,4-dimethoxyphenyl)methoxy]-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-(2-trimethylsilylethoxymethoxy)butyl]-5,5-dimethyl-4-oxooxan-2-yl]-methoxymethyl]-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enamide?
(2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-bis[(3,4-dimethoxyphenyl)methoxy]-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-(2-trimethylsilylethoxymethoxy)butyl]-5,5-dimethyl-4-oxooxan-2-yl]-methoxymethyl]-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enamide has a molecular weight of 1168.58 g/mol, XLogP of 10.51, 34 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-bis[(3,4-dimethoxyphenyl)methoxy]-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-(2-trimethylsilylethoxymethoxy)butyl]-5,5-dimethyl-4-oxooxan-2-yl]-methoxymethyl]-3-methoxy-5-methyl-2-(2-trimethylsilylethoxymethoxy)hex-5-enamide is sourced from PubChem (CID 66575393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).