(2S,3R,6S)-2-[(1R,2E,6E,10E,14E,16R)-1,16-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,11,15-tetramethyl-16-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]hexadeca-2,6,10,14-tetraenyl]-6-methyl-3-propan-2-ylcyclohexan-1-one

C52H94O4Si2 — CID 134834300

IUPAC(2S,3R,6S)-2-[(1R,2E,6E,10E,14E,16R)-1,16-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,11,15-tetramethyl-16-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]hexadeca-2,6,10,14-tetraenyl]-6-methyl-3-propan-2-ylcyclohexan-1-one
SMILESC/C(=C\CC/C=C(\C)CC/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)[C@@H](C)CC[C@@H]1C(C)C)CC/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C52H94O4Si2/c1-35(2)43-33-31-39(7)47(53)45(43)49(55-57(17,18)51(11,12)13)41(9)29-23-27-37(5)25-21-22-26-38(6)28-24-30-42(10)50(56-58(19,20)52(14,15)16)46-44(36(3)4)34-32-40(8)48(46)54/h25-26,29-30,35-36,39-40,43-46,49-50H,21-24,27-28,31-34H2,1-20H3/b37-25+,38-26+,41-29+,42-30+/t39-,40-,43+,44+,45+,46+,49-,50-/m0/s1
InChIKeyVTANUOODEATDAV-OZRUATTQSA-N
MW839.49 g/mol
LogP15.67
Rot. Bonds19

About (2S,3R,6S)-2-[(1R,2E,6E,10E,14E,16R)-1,16-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,11,15-tetramethyl-16-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]hexadeca-2,6,10,14-tetraenyl]-6-methyl-3-propan-2-ylcyclohexan-1-one

(2S,3R,6S)-2-[(1R,2E,6E,10E,14E,16R)-1,16-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,11,15-tetramethyl-16-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]hexadeca-2,6,10,14-tetraenyl]-6-methyl-3-propan-2-ylcyclohexan-1-one (PubChem CID 134834300) has the molecular formula C52H94O4Si2 and a molecular weight of 839.49 g/mol. Its IUPAC name is (2S,3R,6S)-2-[(1R,2E,6E,10E,14E,16R)-1,16-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,11,15-tetramethyl-16-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]hexadeca-2,6,10,14-tetraenyl]-6-methyl-3-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(2S,3R,6S)-2-[(1R,2E,6E,10E,14E,16R)-1,16-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,11,15-tetramethyl-16-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]hexadeca-2,6,10,14-tetraenyl]-6-methyl-3-propan-2-ylcyclohexan-1-one
PubChem CID134834300
Molecular FormulaC52H94O4Si2
Molecular Weight839.49 g/mol
Exact Mass838.67
IUPAC Name(2S,3R,6S)-2-[(1R,2E,6E,10E,14E,16R)-1,16-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,11,15-tetramethyl-16-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]hexadeca-2,6,10,14-tetraenyl]-6-methyl-3-propan-2-ylcyclohexan-1-one
SMILESC/C(=C\CC/C=C(\C)CC/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)[C@@H](C)CC[C@@H]1C(C)C)CC/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)[C@@H](C)CC[C@@H]1C(C)C
InChIInChI=1S/C52H94O4Si2/c1-35(2)43-33-31-39(7)47(53)45(43)49(55-57(17,18)51(11,12)13)41(9)29-23-27-37(5)25-21-22-26-38(6)28-24-30-42(10)50(56-58(19,20)52(14,15)16)46-44(36(3)4)34-32-40(8)48(46)54/h25-26,29-30,35-36,39-40,43-46,49-50H,21-24,27-28,31-34H2,1-20H3/b37-25+,38-26+,41-29+,42-30+/t39-,40-,43+,44+,45+,46+,49-,50-/m0/s1
InChIKeyVTANUOODEATDAV-OZRUATTQSA-N
XLogP15.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.49
LogP ≤ 515.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R,6S)-2-[(1R,2E,6E,10E,14E,16R)-1,16-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,11,15-tetramethyl-16-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]hexadeca-2,6,10,14-tetraenyl]-6-methyl-3-propan-2-ylcyclohexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one
CID 102160305
(1R,3E,7E,9R,10S,12S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-propan-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one
CID 139037992
methyl (1S,2S,3R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-6-oxo-3-propan-2-ylcyclohexane-1-carboxylate
CID 10885746
cis-(2R,4R)-3,3-dimethyl-4-(3-methylbut-2-enyl)-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one
CID 11683250
(2S,3R,6S)-2-[(1R,2E,6E)-1-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2,6-dimethylocta-2,6-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one
CID 102160302
[(2E,6E,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-8-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]octa-2,6-dienyl] diethyl phosphate
CID 102160304
(2S,3R,6S)-2-[(1R,2E)-1-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylocta-2,7-dienyl]-6-methyl-3-propan-2-ylcyclohexan-1-one
CID 134834299
(3E,7E,9R,10S,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one
CID 134946549
(4aS,8R,8aR)-6-methyl-8-trimethylsilyloxy-8a-(2-trimethylsilyloxyethynyl)-2,3,4,4a,5,8-hexahydronaphthalen-1-one
CID 134980051
(4aS,8S,8aR)-6-methyl-8-trimethylsilyloxy-8a-(2-trimethylsilyloxyethynyl)-2,3,4,4a,5,8-hexahydronaphthalen-1-one
CID 134980542
(1R,3E,7E,9R,10S,12R)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-propan-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one
CID 137284936
(2S,3R,6R)-2-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbut-2-enyl]-6-methyl-3-propan-2-ylcyclohexan-1-one
CID 139037991

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-2-[(1R,2E,6E,10E,14E,16R)-1,16-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,11,15-tetramethyl-16-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]hexadeca-2,6,10,14-tetraenyl]-6-methyl-3-propan-2-ylcyclohexan-1-one?
The IUPAC name of (2S,3R,6S)-2-[(1R,2E,6E,10E,14E,16R)-1,16-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,11,15-tetramethyl-16-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]hexadeca-2,6,10,14-tetraenyl]-6-methyl-3-propan-2-ylcyclohexan-1-one (CID 134834300) is (2S,3R,6S)-2-[(1R,2E,6E,10E,14E,16R)-1,16-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,11,15-tetramethyl-16-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]hexadeca-2,6,10,14-tetraenyl]-6-methyl-3-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for (2S,3R,6S)-2-[(1R,2E,6E,10E,14E,16R)-1,16-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,11,15-tetramethyl-16-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]hexadeca-2,6,10,14-tetraenyl]-6-methyl-3-propan-2-ylcyclohexan-1-one?
The canonical SMILES for (2S,3R,6S)-2-[(1R,2E,6E,10E,14E,16R)-1,16-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,11,15-tetramethyl-16-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]hexadeca-2,6,10,14-tetraenyl]-6-methyl-3-propan-2-ylcyclohexan-1-one is C/C(=C\CC/C=C(\C)CC/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)[C@@H](C)CC[C@@H]1C(C)C)CC/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)[C@@H](C)CC[C@@H]1C(C)C.
What is the InChIKey of (2S,3R,6S)-2-[(1R,2E,6E,10E,14E,16R)-1,16-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,11,15-tetramethyl-16-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]hexadeca-2,6,10,14-tetraenyl]-6-methyl-3-propan-2-ylcyclohexan-1-one?
The InChIKey is VTANUOODEATDAV-OZRUATTQSA-N. The full InChI is InChI=1S/C52H94O4Si2/c1-35(2)43-33-31-39(7)47(53)45(43)49(55-57(17,18)51(11,12)13)41(9)29-23-27-37(5)25-21-22-26-38(6)28-24-30-42(10)50(56-58(19,20)52(14,15)16)46-44(36(3)4)34-32-40(8)48(46)54/h25-26,29-30,35-36,39-40,43-46,49-50H,21-24,27-28,31-34H2,1-20H3/b37-25+,38-26+,41-29+,42-30+/t39-,40-,43+,44+,45+,46+,49-,50-/m0/s1.
What are the key properties of (2S,3R,6S)-2-[(1R,2E,6E,10E,14E,16R)-1,16-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,11,15-tetramethyl-16-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]hexadeca-2,6,10,14-tetraenyl]-6-methyl-3-propan-2-ylcyclohexan-1-one?
(2S,3R,6S)-2-[(1R,2E,6E,10E,14E,16R)-1,16-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,11,15-tetramethyl-16-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]hexadeca-2,6,10,14-tetraenyl]-6-methyl-3-propan-2-ylcyclohexan-1-one has a molecular weight of 839.49 g/mol, XLogP of 15.67, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-2-[(1R,2E,6E,10E,14E,16R)-1,16-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6,11,15-tetramethyl-16-[(1S,3S,6R)-3-methyl-2-oxo-6-propan-2-ylcyclohexyl]hexadeca-2,6,10,14-tetraenyl]-6-methyl-3-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 134834300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).