(1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-7-[(2S,3S,4R,5E,7E)-2,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dienyl]-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one

C61H118O9Si4 — CID 134830909

IUPAC(1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-7-[(2S,3S,4R,5E,7E)-2,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dienyl]-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one
SMILESCO[C@@H]1C/C=C/C=C\C[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H]2C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)O[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](/C=C(C)/C=C/CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC1
InChIInChI=1S/C61H118O9Si4/c1-44(35-34-40-64-71(21,22)57(6,7)8)41-51(68-72(23,24)58(9,10)11)46(3)52(69-73(25,26)59(12,13)14)42-50-39-33-38-49(63-20)37-32-30-29-31-36-45(2)55-48(5)56(67-61(18,19)66-55)47(4)53(43-54(62)65-50)70-74(27,28)60(15,16)17/h29-32,34-35,41,45-53,55-56H,33,36-40,42-43H2,1-28H3/b31-29-,32-30+,35-34+,44-41+/t45-,46+,47+,48-,49+,50+,51+,52-,53+,55+,56-/m0/s1
InChIKeyNDXXJRZOODRQOB-NYKMLHGJSA-N
MW1107.95 g/mol
LogP17.53
Rot. Bonds16

About (1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-7-[(2S,3S,4R,5E,7E)-2,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dienyl]-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one

(1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-7-[(2S,3S,4R,5E,7E)-2,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dienyl]-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one (PubChem CID 134830909) has the molecular formula C61H118O9Si4 and a molecular weight of 1107.95 g/mol. Its IUPAC name is (1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-7-[(2S,3S,4R,5E,7E)-2,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dienyl]-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one.

Molecular Properties

Compound Name(1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-7-[(2S,3S,4R,5E,7E)-2,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dienyl]-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one
PubChem CID134830909
Molecular FormulaC61H118O9Si4
Molecular Weight1107.95 g/mol
Exact Mass1106.79
IUPAC Name(1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-7-[(2S,3S,4R,5E,7E)-2,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dienyl]-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one
SMILESCO[C@@H]1C/C=C/C=C\C[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H]2C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)O[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](/C=C(C)/C=C/CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC1
InChIInChI=1S/C61H118O9Si4/c1-44(35-34-40-64-71(21,22)57(6,7)8)41-51(68-72(23,24)58(9,10)11)46(3)52(69-73(25,26)59(12,13)14)42-50-39-33-38-49(63-20)37-32-30-29-31-36-45(2)55-48(5)56(67-61(18,19)66-55)47(4)53(43-54(62)65-50)70-74(27,28)60(15,16)17/h29-32,34-35,41,45-53,55-56H,33,36-40,42-43H2,1-28H3/b31-29-,32-30+,35-34+,44-41+/t45-,46+,47+,48-,49+,50+,51+,52-,53+,55+,56-/m0/s1
InChIKeyNDXXJRZOODRQOB-NYKMLHGJSA-N
XLogP17.53
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.95
LogP ≤ 517.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-7-[(2S,3S,4R,5E,7E)-2,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dienyl]-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one with MolForge

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Related Compounds

(1S,2R,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2R,3R,4E,6E)-3,8-dihydroxy-5-methylocta-4,6-dien-2-yl]-3,9-dihydroxy-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one
CID 46210331
(1S,3S,7S,8S,8aR)-3-{[tert-Butyl(dimethyl)silyl]oxy}-8-{2-[(2R,4R)-4-{[tert-butyl(dimethyl)silyl]oxy}-6-oxooxan-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate
CID 15223763
ethyl (2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanoate
CID 10577701
ethyl (3E,5S,6R,7R,8E,10Z,13E,17S,18R)-10-bromo-5,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14,18-trimethyl-19-oxocyclononadeca-3,8,10,13-tetraene-1-carboxylate
CID 11228277
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(1E,3E)-4-iodobuta-1,3-dienyl]-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11366154
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-ethenyl-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11490144
methyl (1R,3S,7R,8R,11R,15R,19S,20S,21R,22S,23E,25E,27E,29E,31E,33E,35E,37R,39S,40S,41S)-8,21,41-tris[[tert-butyl(dimethyl)silyl]oxy]-37-hydroxy-1-methoxy-5,5,13,13,19,20,22-heptamethyl-17-oxo-4,6,12,14,18,43-hexaoxatetracyclo[37.3.1.13,7.111,15]pentatetraconta-23,25,27,29,31,33,35-heptaene-40-carboxylate
CID 14061668
[(2E,4E,6R,7S,8S,10R,14S,16Z)-1,6,10-tris[[tert-butyl(dimethyl)silyl]oxy]-17-iodo-14-methoxy-4,7-dimethylheptadeca-2,4,16-trien-8-yl] (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoate
CID 44254189
(1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2S,3R,4E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylocta-4,6-dien-2-yl]-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one
CID 44254271
tert-butyl (3R,5S,6R,7R,8E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-triethylsilyloxyundeca-8,10-dienoate
CID 57342058
(4S,6S)-4-methyl-6-((4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis((triethylsilyl)oxy)nonadeca-6,10,14,18-tetraen-1-yl)tetrahydro-2H-pyran-2-one
CID 102497065
(1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-7-[(2S,3S,4R,5E,7E)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-3,6-dimethylnona-5,7-dienyl]-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one
CID 134830910

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-7-[(2S,3S,4R,5E,7E)-2,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dienyl]-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one?
The IUPAC name of (1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-7-[(2S,3S,4R,5E,7E)-2,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dienyl]-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one (CID 134830909) is (1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-7-[(2S,3S,4R,5E,7E)-2,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dienyl]-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one.
What is the SMILES notation for (1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-7-[(2S,3S,4R,5E,7E)-2,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dienyl]-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one?
The canonical SMILES for (1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-7-[(2S,3S,4R,5E,7E)-2,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dienyl]-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one is CO[C@@H]1C/C=C/C=C\C[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H]2C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)O[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](/C=C(C)/C=C/CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC1.
What is the InChIKey of (1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-7-[(2S,3S,4R,5E,7E)-2,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dienyl]-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one?
The InChIKey is NDXXJRZOODRQOB-NYKMLHGJSA-N. The full InChI is InChI=1S/C61H118O9Si4/c1-44(35-34-40-64-71(21,22)57(6,7)8)41-51(68-72(23,24)58(9,10)11)46(3)52(69-73(25,26)59(12,13)14)42-50-39-33-38-49(63-20)37-32-30-29-31-36-45(2)55-48(5)56(67-61(18,19)66-55)47(4)53(43-54(62)65-50)70-74(27,28)60(15,16)17/h29-32,34-35,41,45-53,55-56H,33,36-40,42-43H2,1-28H3/b31-29-,32-30+,35-34+,44-41+/t45-,46+,47+,48-,49+,50+,51+,52-,53+,55+,56-/m0/s1.
What are the key properties of (1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-7-[(2S,3S,4R,5E,7E)-2,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dienyl]-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one?
(1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-7-[(2S,3S,4R,5E,7E)-2,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dienyl]-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one has a molecular weight of 1107.95 g/mol, XLogP of 17.53, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-7-[(2S,3S,4R,5E,7E)-2,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dienyl]-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one is sourced from PubChem (CID 134830909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).