(3S,4E,6S,7S,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-N-[3-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-3-iodo-2-methylprop-2-enyl]phenyl]-10-methoxy-4,6-dimethyl-9-oxododeca-4,11-dienamide

C53H80INO6Si3 — CID 102077055

IUPAC(3S,4E,6S,7S,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-N-[3-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-3-iodo-2-methylprop-2-enyl]phenyl]-10-methoxy-4,6-dimethyl-9-oxododeca-4,11-dienamide
SMILESC=C[C@@H](OC)C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(\C)[C@H](CC(=O)Nc1cc(C/C(C)=C/I)cc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C53H80INO6Si3/c1-19-47(58-14)46(56)35-48(60-62(15,16)51(5,6)7)39(3)31-40(4)49(61-63(17,18)52(8,9)10)36-50(57)55-42-32-41(30-38(2)37-54)33-43(34-42)59-64(53(11,12)13,44-26-22-20-23-27-44)45-28-24-21-25-29-45/h19-29,31-34,37,39,47-49H,1,30,35-36H2,2-18H3,(H,55,57)/b38-37+,40-31+/t39-,47+,48-,49-/m0/s1
InChIKeyAKCLEHZEQSJUNI-XMCSVTDNSA-N
MW1038.39 g/mol
LogP13.36
Rot. Bonds21

About (3S,4E,6S,7S,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-N-[3-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-3-iodo-2-methylprop-2-enyl]phenyl]-10-methoxy-4,6-dimethyl-9-oxododeca-4,11-dienamide

(3S,4E,6S,7S,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-N-[3-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-3-iodo-2-methylprop-2-enyl]phenyl]-10-methoxy-4,6-dimethyl-9-oxododeca-4,11-dienamide (PubChem CID 102077055) has the molecular formula C53H80INO6Si3 and a molecular weight of 1038.39 g/mol. Its IUPAC name is (3S,4E,6S,7S,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-N-[3-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-3-iodo-2-methylprop-2-enyl]phenyl]-10-methoxy-4,6-dimethyl-9-oxododeca-4,11-dienamide.

Molecular Properties

Compound Name(3S,4E,6S,7S,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-N-[3-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-3-iodo-2-methylprop-2-enyl]phenyl]-10-methoxy-4,6-dimethyl-9-oxododeca-4,11-dienamide
PubChem CID102077055
Molecular FormulaC53H80INO6Si3
Molecular Weight1038.39 g/mol
Exact Mass1037.43
IUPAC Name(3S,4E,6S,7S,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-N-[3-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-3-iodo-2-methylprop-2-enyl]phenyl]-10-methoxy-4,6-dimethyl-9-oxododeca-4,11-dienamide
SMILESC=C[C@@H](OC)C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(\C)[C@H](CC(=O)Nc1cc(C/C(C)=C/I)cc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C53H80INO6Si3/c1-19-47(58-14)46(56)35-48(60-62(15,16)51(5,6)7)39(3)31-40(4)49(61-63(17,18)52(8,9)10)36-50(57)55-42-32-41(30-38(2)37-54)33-43(34-42)59-64(53(11,12)13,44-26-22-20-23-27-44)45-28-24-21-25-29-45/h19-29,31-34,37,39,47-49H,1,30,35-36H2,2-18H3,(H,55,57)/b38-37+,40-31+/t39-,47+,48-,49-/m0/s1
InChIKeyAKCLEHZEQSJUNI-XMCSVTDNSA-N
XLogP13.36
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.39
LogP ≤ 513.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,4E,6S,7S,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-N-[3-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-3-iodo-2-methylprop-2-enyl]phenyl]-10-methoxy-4,6-dimethyl-9-oxododeca-4,11-dienamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyphenyl]acetate
CID 57443556
(3R)-4-[tert-butyl(dimethyl)silyl]oxy-N-[3-[(Z)-4-[(4R,5S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxybutanamide
CID 11814979
(3R)-N-[3-[(E)-1-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyldec-3-enyl]-5-[tert-butyl(diphenyl)silyl]oxyphenyl]-3-methoxy-4-(4-methylphenyl)sulfinylbutanamide
CID 132503909
methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-oxohept-6-enoate
CID 171567875
propan-2-yl N-[(3R)-5-[tert-butyl(diphenyl)silyl]oxyhept-6-en-3-yl]carbamate
CID 67134844
(2E,4S,5S,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4-dimethyl-7-phenylmethoxydeca-2,9-dienal
CID 154707554
[4-[tert-butyl(diphenyl)silyl]oxy-2,6-bis(ethenyl)phenyl] acetate
CID 102427831
methyl (2E,4R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2-methylhexa-2,5-dienoate
CID 10694232
tert-butyl-[(5E)-2,5-dimethyl-7-phenylhepta-1,5-dien-4-yl]oxy-diphenylsilane
CID 15321594
methyl (2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-phenylpropanoate
CID 11742789
(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-ol
CID 102030687
[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl] methyl carbonate
CID 102238795

Frequently Asked Questions

What is the IUPAC name of (3S,4E,6S,7S,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-N-[3-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-3-iodo-2-methylprop-2-enyl]phenyl]-10-methoxy-4,6-dimethyl-9-oxododeca-4,11-dienamide?
The IUPAC name of (3S,4E,6S,7S,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-N-[3-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-3-iodo-2-methylprop-2-enyl]phenyl]-10-methoxy-4,6-dimethyl-9-oxododeca-4,11-dienamide (CID 102077055) is (3S,4E,6S,7S,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-N-[3-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-3-iodo-2-methylprop-2-enyl]phenyl]-10-methoxy-4,6-dimethyl-9-oxododeca-4,11-dienamide.
What is the SMILES notation for (3S,4E,6S,7S,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-N-[3-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-3-iodo-2-methylprop-2-enyl]phenyl]-10-methoxy-4,6-dimethyl-9-oxododeca-4,11-dienamide?
The canonical SMILES for (3S,4E,6S,7S,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-N-[3-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-3-iodo-2-methylprop-2-enyl]phenyl]-10-methoxy-4,6-dimethyl-9-oxododeca-4,11-dienamide is C=C[C@@H](OC)C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C(\C)[C@H](CC(=O)Nc1cc(C/C(C)=C/I)cc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4E,6S,7S,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-N-[3-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-3-iodo-2-methylprop-2-enyl]phenyl]-10-methoxy-4,6-dimethyl-9-oxododeca-4,11-dienamide?
The InChIKey is AKCLEHZEQSJUNI-XMCSVTDNSA-N. The full InChI is InChI=1S/C53H80INO6Si3/c1-19-47(58-14)46(56)35-48(60-62(15,16)51(5,6)7)39(3)31-40(4)49(61-63(17,18)52(8,9)10)36-50(57)55-42-32-41(30-38(2)37-54)33-43(34-42)59-64(53(11,12)13,44-26-22-20-23-27-44)45-28-24-21-25-29-45/h19-29,31-34,37,39,47-49H,1,30,35-36H2,2-18H3,(H,55,57)/b38-37+,40-31+/t39-,47+,48-,49-/m0/s1.
What are the key properties of (3S,4E,6S,7S,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-N-[3-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-3-iodo-2-methylprop-2-enyl]phenyl]-10-methoxy-4,6-dimethyl-9-oxododeca-4,11-dienamide?
(3S,4E,6S,7S,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-N-[3-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-3-iodo-2-methylprop-2-enyl]phenyl]-10-methoxy-4,6-dimethyl-9-oxododeca-4,11-dienamide has a molecular weight of 1038.39 g/mol, XLogP of 13.36, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E,6S,7S,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-N-[3-[tert-butyl(diphenyl)silyl]oxy-5-[(E)-3-iodo-2-methylprop-2-enyl]phenyl]-10-methoxy-4,6-dimethyl-9-oxododeca-4,11-dienamide is sourced from PubChem (CID 102077055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).