methyl (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[[(3R,4S,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl]amino]-4,6-dimethylhept-2-enoate

C36H69NO6Si2 — CID 173195031

IUPACmethyl (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[[(3R,4S,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl]amino]-4,6-dimethylhept-2-enoate
SMILESC=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)CNC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=CC(=O)OC
InChIInChI=1S/C36H69NO6Si2/c1-18-19-20-25(2)32(40)29(6)34(43-45(16,17)36(10,11)12)28(5)30(38)24-37-23-27(4)33(26(3)21-22-31(39)41-13)42-44(14,15)35(7,8)9/h18-22,25-29,32-34,37,40H,1,23-24H2,2-17H3/t25-,26-,27-,28-,29+,32-,33-,34+/m0/s1
InChIKeyNMPQSIVJVNWCIW-FEYAWDBRSA-N
MW668.12 g/mol
LogP7.94
Rot. Bonds19

About methyl (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[[(3R,4S,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl]amino]-4,6-dimethylhept-2-enoate

methyl (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[[(3R,4S,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl]amino]-4,6-dimethylhept-2-enoate (PubChem CID 173195031) has the molecular formula C36H69NO6Si2 and a molecular weight of 668.12 g/mol. Its IUPAC name is methyl (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[[(3R,4S,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl]amino]-4,6-dimethylhept-2-enoate.

Molecular Properties

Compound Namemethyl (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[[(3R,4S,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl]amino]-4,6-dimethylhept-2-enoate
PubChem CID173195031
Molecular FormulaC36H69NO6Si2
Molecular Weight668.12 g/mol
Exact Mass667.47
IUPAC Namemethyl (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[[(3R,4S,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl]amino]-4,6-dimethylhept-2-enoate
SMILESC=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)CNC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=CC(=O)OC
InChIInChI=1S/C36H69NO6Si2/c1-18-19-20-25(2)32(40)29(6)34(43-45(16,17)36(10,11)12)28(5)30(38)24-37-23-27(4)33(26(3)21-22-31(39)41-13)42-44(14,15)35(7,8)9/h18-22,25-29,32-34,37,40H,1,23-24H2,2-17H3/t25-,26-,27-,28-,29+,32-,33-,34+/m0/s1
InChIKeyNMPQSIVJVNWCIW-FEYAWDBRSA-N
XLogP7.94
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.12
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[[(3R,4S,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl]amino]-4,6-dimethylhept-2-enoate with MolForge

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Related Compounds

(6S,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-N-[(2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-oxopentyl]-5-hydroxy-N,2,4,6-tetramethyldeca-7,9-dienamide
CID 58762158
methyl (2Z,4E,6R,7S,9S,10Z,12S,13R,14S,19R,20R,21S,22S,23Z)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,20,22-pentamethylhexacosa-2,4,10,23,25-pentaenoate
CID 87737248
methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 14379848
(6S,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-N-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethylpentyl]-5-hydroxy-N,2,4,6-tetramethyldeca-7,9-dienamide
CID 58762113
(2R,3R,4S,6S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,10,12-pentamethylhexadeca-13,15-dienal
CID 11387676
13-[(6-carbamoyloxy-4-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl)amino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid
CID 173186351
methyl (2E,4S,5R,6E)-5,8-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylocta-2,6-dienoate
CID 102043881
[(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-18-oxononadeca-1,3,11,16-tetraen-6-yl] carbamate
CID 11388328
(2S,3R,4S,5S,6S,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6-trimethyldeca-7,9-dien-1-ol
CID 11474668
(2S,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-5-triethylsilyloxydeca-7,9-dien-1-ol
CID 57352136
methyl (E,4S,5R,6S,8R,9S,10S,11S,12R,13S,14R)-5,13,15-tris[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-11-[(4-methoxyphenyl)methoxy]-4,6,8,10,12,14-hexamethyl-7-oxopentadec-2-enoate
CID 10985790
(2Z,4E,6R,7S,9S,10Z,12S,13R,14S,15Z,19R,20R,21S,22S,23Z)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,20,22-pentamethylhexacosa-2,4,10,15,23,25-hexaenoic acid
CID 16733143

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[[(3R,4S,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl]amino]-4,6-dimethylhept-2-enoate?
The IUPAC name of methyl (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[[(3R,4S,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl]amino]-4,6-dimethylhept-2-enoate (CID 173195031) is methyl (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[[(3R,4S,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl]amino]-4,6-dimethylhept-2-enoate.
What is the SMILES notation for methyl (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[[(3R,4S,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl]amino]-4,6-dimethylhept-2-enoate?
The canonical SMILES for methyl (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[[(3R,4S,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl]amino]-4,6-dimethylhept-2-enoate is C=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)CNC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=CC(=O)OC.
What is the InChIKey of methyl (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[[(3R,4S,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl]amino]-4,6-dimethylhept-2-enoate?
The InChIKey is NMPQSIVJVNWCIW-FEYAWDBRSA-N. The full InChI is InChI=1S/C36H69NO6Si2/c1-18-19-20-25(2)32(40)29(6)34(43-45(16,17)36(10,11)12)28(5)30(38)24-37-23-27(4)33(26(3)21-22-31(39)41-13)42-44(14,15)35(7,8)9/h18-22,25-29,32-34,37,40H,1,23-24H2,2-17H3/t25-,26-,27-,28-,29+,32-,33-,34+/m0/s1.
What are the key properties of methyl (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[[(3R,4S,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl]amino]-4,6-dimethylhept-2-enoate?
methyl (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[[(3R,4S,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl]amino]-4,6-dimethylhept-2-enoate has a molecular weight of 668.12 g/mol, XLogP of 7.94, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[[(3R,4S,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl]amino]-4,6-dimethylhept-2-enoate is sourced from PubChem (CID 173195031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).