(1S,3R,6R,7E,13R,16S,17S,21R,22R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-17,28-bis(methoxymethoxy)-3,22-dimethyl-15-trimethylsilyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione

C42H68O9Si2 — CID 134973793

IUPAC(1S,3R,6R,7E,13R,16S,17S,21R,22R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-17,28-bis(methoxymethoxy)-3,22-dimethyl-15-trimethylsilyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione
SMILESCOCOC1=C2OC(=O)[C@@]3(C)[C@@H]4CCC[C@H](OCOC)[C@H]4C([Si](C)(C)C)=C[C@H]3CCCC/C=C/[C@@H]3C=C(CO[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@]13OC2=O
InChIInChI=1S/C42H68O9Si2/c1-28-24-42-31(22-29(28)25-49-53(11,12)40(2,3)4)19-16-14-13-15-18-30-23-34(52(8,9)10)35-32(20-17-21-33(35)47-26-45-6)41(30,5)39(44)50-36(38(43)51-42)37(42)48-27-46-7/h16,19,22-23,28,30-33,35H,13-15,17-18,20-21,24-27H2,1-12H3/b19-16+/t28-,30-,31-,32-,33+,35+,41-,42+/m1/s1
InChIKeyDQADJTOYOZCRNO-NIBBETFRSA-N
MW773.17 g/mol
LogP9.24
Rot. Bonds10

About (1S,3R,6R,7E,13R,16S,17S,21R,22R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-17,28-bis(methoxymethoxy)-3,22-dimethyl-15-trimethylsilyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione

(1S,3R,6R,7E,13R,16S,17S,21R,22R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-17,28-bis(methoxymethoxy)-3,22-dimethyl-15-trimethylsilyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione (PubChem CID 134973793) has the molecular formula C42H68O9Si2 and a molecular weight of 773.17 g/mol. Its IUPAC name is (1S,3R,6R,7E,13R,16S,17S,21R,22R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-17,28-bis(methoxymethoxy)-3,22-dimethyl-15-trimethylsilyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione.

Molecular Properties

Compound Name(1S,3R,6R,7E,13R,16S,17S,21R,22R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-17,28-bis(methoxymethoxy)-3,22-dimethyl-15-trimethylsilyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione
PubChem CID134973793
Molecular FormulaC42H68O9Si2
Molecular Weight773.17 g/mol
Exact Mass772.44
IUPAC Name(1S,3R,6R,7E,13R,16S,17S,21R,22R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-17,28-bis(methoxymethoxy)-3,22-dimethyl-15-trimethylsilyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione
SMILESCOCOC1=C2OC(=O)[C@@]3(C)[C@@H]4CCC[C@H](OCOC)[C@H]4C([Si](C)(C)C)=C[C@H]3CCCC/C=C/[C@@H]3C=C(CO[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@]13OC2=O
InChIInChI=1S/C42H68O9Si2/c1-28-24-42-31(22-29(28)25-49-53(11,12)40(2,3)4)19-16-14-13-15-18-30-23-34(52(8,9)10)35-32(20-17-21-33(35)47-26-45-6)41(30,5)39(44)50-36(38(43)51-42)37(42)48-27-46-7/h16,19,22-23,28,30-33,35H,13-15,17-18,20-21,24-27H2,1-12H3/b19-16+/t28-,30-,31-,32-,33+,35+,41-,42+/m1/s1
InChIKeyDQADJTOYOZCRNO-NIBBETFRSA-N
XLogP9.24
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.17
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3R,6R,7E,13R,16S,17S,21R,22R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-17,28-bis(methoxymethoxy)-3,22-dimethyl-15-trimethylsilyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione with MolForge

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Related Compounds

[(1S,5S,6R,10S,11S,13R,16S)-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
CID 11028747
ethyl (1S,2R,3R,4S,4aS,8aR)-1-[(2-acetyloxy-5-oxo-2H-pyran-6-yl)methyl]-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalene-4a-carboxylate
CID 72375257
[(1S,5S,6R,10S,11S,13R)-11,15,18,18-tetramethyl-7-methylidene-3,12,16-trioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
CID 134859344
(1S,3R,4R,13R,16S,17S,21R,22R)-7-ethenyl-28-methoxy-17-(methoxymethoxy)-3,22-dimethyl-4-(2-trimethylsilylethoxymethoxy)-8,24,27-trioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-14,25(28)-diene-9,23,26-trione
CID 134973555
(1S,3R,6R,7E,13R,16S,17S,21R,22R)-28-methoxy-17-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,22-dimethyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione
CID 134973579
(4-methoxy-5-methylidene-2-oxofuran-3-yl) (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-2-[(5E,7E)-9-(methoxymethoxymethyl)undeca-5,7,9-trienyl]-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 134973580
methyl (1S,3R,6S,7E,13R,16S,17S,21R,22R)-17-ethoxycarbonyloxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-7,14,25(28)-triene-4-carboxylate
CID 134973586
(5S,6R,7S)-3-[(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-9-(dimethoxymethyl)-4-methoxy-7-(methoxymethoxy)-6-[(E)-2-methyl-3-(2-trimethylsilylethoxymethoxy)prop-1-enyl]-1-oxaspiro[4.5]deca-3,8-dien-2-one
CID 134973908
(4-methoxy-5-methylidene-2-oxofuran-3-yl) (1R,2R,4aS,5S,8aR)-5-(methoxymethoxy)-2-[(5E,7E,9E)-9-(methoxymethoxymethyl)undeca-5,7,9-trienyl]-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 177466274

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,7E,13R,16S,17S,21R,22R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-17,28-bis(methoxymethoxy)-3,22-dimethyl-15-trimethylsilyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione?
The IUPAC name of (1S,3R,6R,7E,13R,16S,17S,21R,22R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-17,28-bis(methoxymethoxy)-3,22-dimethyl-15-trimethylsilyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione (CID 134973793) is (1S,3R,6R,7E,13R,16S,17S,21R,22R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-17,28-bis(methoxymethoxy)-3,22-dimethyl-15-trimethylsilyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione.
What is the SMILES notation for (1S,3R,6R,7E,13R,16S,17S,21R,22R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-17,28-bis(methoxymethoxy)-3,22-dimethyl-15-trimethylsilyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione?
The canonical SMILES for (1S,3R,6R,7E,13R,16S,17S,21R,22R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-17,28-bis(methoxymethoxy)-3,22-dimethyl-15-trimethylsilyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione is COCOC1=C2OC(=O)[C@@]3(C)[C@@H]4CCC[C@H](OCOC)[C@H]4C([Si](C)(C)C)=C[C@H]3CCCC/C=C/[C@@H]3C=C(CO[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@]13OC2=O.
What is the InChIKey of (1S,3R,6R,7E,13R,16S,17S,21R,22R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-17,28-bis(methoxymethoxy)-3,22-dimethyl-15-trimethylsilyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione?
The InChIKey is DQADJTOYOZCRNO-NIBBETFRSA-N. The full InChI is InChI=1S/C42H68O9Si2/c1-28-24-42-31(22-29(28)25-49-53(11,12)40(2,3)4)19-16-14-13-15-18-30-23-34(52(8,9)10)35-32(20-17-21-33(35)47-26-45-6)41(30,5)39(44)50-36(38(43)51-42)37(42)48-27-46-7/h16,19,22-23,28,30-33,35H,13-15,17-18,20-21,24-27H2,1-12H3/b19-16+/t28-,30-,31-,32-,33+,35+,41-,42+/m1/s1.
What are the key properties of (1S,3R,6R,7E,13R,16S,17S,21R,22R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-17,28-bis(methoxymethoxy)-3,22-dimethyl-15-trimethylsilyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione?
(1S,3R,6R,7E,13R,16S,17S,21R,22R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-17,28-bis(methoxymethoxy)-3,22-dimethyl-15-trimethylsilyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione has a molecular weight of 773.17 g/mol, XLogP of 9.24, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R,7E,13R,16S,17S,21R,22R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-17,28-bis(methoxymethoxy)-3,22-dimethyl-15-trimethylsilyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione is sourced from PubChem (CID 134973793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).