[(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

C63H109NO12Si3 — CID 102319252

IUPAC[(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
SMILESCO[C@@H](CC(C)COCc1ccccc1)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C(=O)N/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(O)C[C@H](O)[C@@H](C)[C@H]1Cc2c(C)c(OC(C)=O)cc(O[Si](C(C)C)(C(C)C)C(C)C)c2C(=O)O1
InChIInChI=1S/C63H109NO12Si3/c1-39(2)78(40(3)4,41(5)6)74-54-36-53(72-48(16)65)46(14)50-34-52(73-61(69)58(50)54)47(15)51(66)35-56(67)63(20,21)57(75-77(23,24)62(17,18)19)31-28-32-64-60(68)59(76-79(42(7)8,43(9)10)44(11)12)55(70-22)33-45(13)37-71-38-49-29-26-25-27-30-49/h25-30,32,36,39-45,47,51-52,55-57,59,66-67H,31,33-35,37-38H2,1-24H3,(H,64,68)/b32-28+/t45?,47-,51+,52-,55+,56?,57-,59+/m1/s1
InChIKeyPSJZYZHGIZZANR-FNAWFSGPSA-N
MW1156.82 g/mol
LogP14.56
Rot. Bonds31

About [(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

[(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 (PubChem CID 102319252) has the molecular formula C63H109NO12Si3 and a molecular weight of 1156.82 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102319252
Molecular FormulaC63H109NO12Si3
Molecular Weight1156.82 g/mol
Exact Mass1155.73
IUPAC Name[(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
SMILESCO[C@@H](CC(C)COCc1ccccc1)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C(=O)N/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(O)C[C@H](O)[C@@H](C)[C@H]1Cc2c(C)c(OC(C)=O)cc(O[Si](C(C)C)(C(C)C)C(C)C)c2C(=O)O1
InChIInChI=1S/C63H109NO12Si3/c1-39(2)78(40(3)4,41(5)6)74-54-36-53(72-48(16)65)46(14)50-34-52(73-61(69)58(50)54)47(15)51(66)35-56(67)63(20,21)57(75-77(23,24)62(17,18)19)31-28-32-64-60(68)59(76-79(42(7)8,43(9)10)44(11)12)55(70-22)33-45(13)37-71-38-49-29-26-25-27-30-49/h25-30,32,36,39-45,47,51-52,55-57,59,66-67H,31,33-35,37-38H2,1-24H3,(H,64,68)/b32-28+/t45?,47-,51+,52-,55+,56?,57-,59+/m1/s1
InChIKeyPSJZYZHGIZZANR-FNAWFSGPSA-N
XLogP14.56
TPSA168.31 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001156.82
LogP ≤ 514.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

(E,4S,6R,9S,10R,11S)-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,2,4,6,8,10-hexamethyl-12-phenylmethoxydodec-7-en-3-ol
CID 164887777
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylmethoxybutanoate
CID 164887761
methyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate
CID 134881146
(3R,4E,6S,8R,10S,12S)-10,12-bis[[tert-butyl(dimethyl)silyl]oxy]-8-methoxy-5,11,11-trimethyl-3-(phenylmethoxymethyl)pentadeca-4,14-dien-6-ol
CID 101494848
methyl (3R,4R,5S,6R,8R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyl-5-hydroxy-4-methoxy-8-methyl-9-phenylmethoxynonanoate
CID 11755496
methyl (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-4-methyl-6-phenylmethoxyhexanoate
CID 15449425
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
(2R,3R,8S,9S)-8-amino-11-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-2,4-dimethyl-1-phenylmethoxytridecane-3,5-diol
CID 174039793
tert-butyl-dimethyl-[(1R)-1-[(2R)-oxiran-2-yl]-2-phenylmethoxyethoxy]silane
CID 11162635
2-[(4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-methyl-6-phenylmethoxyhexyl]pyran-4-one
CID 10917292
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
(2S)-2-[(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]-2-methoxyacetyl azide
CID 56649963

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@@H](CC(C)COCc1ccccc1)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C(=O)N/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(O)C[C@H](O)[C@@H](C)[C@H]1Cc2c(C)c(OC(C)=O)cc(O[Si](C(C)C)(C(C)C)C(C)C)c2C(=O)O1.
What is the InChIKey of [(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?
The InChIKey is PSJZYZHGIZZANR-FNAWFSGPSA-N. The full InChI is InChI=1S/C63H109NO12Si3/c1-39(2)78(40(3)4,41(5)6)74-54-36-53(72-48(16)65)46(14)50-34-52(73-61(69)58(50)54)47(15)51(66)35-56(67)63(20,21)57(75-77(23,24)62(17,18)19)31-28-32-64-60(68)59(76-79(42(7)8,43(9)10)44(11)12)55(70-22)33-45(13)37-71-38-49-29-26-25-27-30-49/h25-30,32,36,39-45,47,51-52,55-57,59,66-67H,31,33-35,37-38H2,1-24H3,(H,64,68)/b32-28+/t45?,47-,51+,52-,55+,56?,57-,59+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1156.82 g/mol, XLogP of 14.56, 31 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102319252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).