(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,20S,22R)-19-[tert-butyl(dimethyl)silyl]oxy-20-ethenyl-5,14,20,22-tetramethyl-7-prop-1-en-2-yl-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-8-ol

C34H58O7Si — CID 11250450

IUPAC(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,20S,22R)-19-[tert-butyl(dimethyl)silyl]oxy-20-ethenyl-5,14,20,22-tetramethyl-7-prop-1-en-2-yl-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-8-ol
SMILESC=C[C@]1(C)O[C@]2(C)CC[C@@H]3O[C@@H]4C[C@]5(C)O[C@H](C(=C)C)[C@@H](O)C[C@H]5O[C@H]4C[C@@H](C)[C@H]3O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H58O7Si/c1-13-32(8)28(40-42(11,12)31(5,6)7)18-27-33(9,41-32)15-14-23-30(38-27)21(4)16-24-25(36-23)19-34(10)26(37-24)17-22(35)29(39-34)20(2)3/h13,21-30,35H,1-2,14-19H2,3-12H3/t21-,22+,23+,24+,25-,26-,27+,28-,29-,30-,32+,33-,34+/m1/s1
InChIKeyXZIDHNOIFGNIGJ-FOMGUZAASA-N
MW606.92 g/mol
LogP6.48
Rot. Bonds4

About (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,20S,22R)-19-[tert-butyl(dimethyl)silyl]oxy-20-ethenyl-5,14,20,22-tetramethyl-7-prop-1-en-2-yl-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-8-ol

(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,20S,22R)-19-[tert-butyl(dimethyl)silyl]oxy-20-ethenyl-5,14,20,22-tetramethyl-7-prop-1-en-2-yl-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-8-ol (PubChem CID 11250450) has the molecular formula C34H58O7Si and a molecular weight of 606.92 g/mol. Its IUPAC name is (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,20S,22R)-19-[tert-butyl(dimethyl)silyl]oxy-20-ethenyl-5,14,20,22-tetramethyl-7-prop-1-en-2-yl-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-8-ol.

Molecular Properties

Compound Name(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,20S,22R)-19-[tert-butyl(dimethyl)silyl]oxy-20-ethenyl-5,14,20,22-tetramethyl-7-prop-1-en-2-yl-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-8-ol
PubChem CID11250450
Molecular FormulaC34H58O7Si
Molecular Weight606.92 g/mol
Exact Mass606.40
IUPAC Name(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,20S,22R)-19-[tert-butyl(dimethyl)silyl]oxy-20-ethenyl-5,14,20,22-tetramethyl-7-prop-1-en-2-yl-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-8-ol
SMILESC=C[C@]1(C)O[C@]2(C)CC[C@@H]3O[C@@H]4C[C@]5(C)O[C@H](C(=C)C)[C@@H](O)C[C@H]5O[C@H]4C[C@@H](C)[C@H]3O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H58O7Si/c1-13-32(8)28(40-42(11,12)31(5,6)7)18-27-33(9,41-32)15-14-23-30(38-27)21(4)16-24-25(36-23)19-34(10)26(37-24)17-22(35)29(39-34)20(2)3/h13,21-30,35H,1-2,14-19H2,3-12H3/t21-,22+,23+,24+,25-,26-,27+,28-,29-,30-,32+,33-,34+/m1/s1
InChIKeyXZIDHNOIFGNIGJ-FOMGUZAASA-N
XLogP6.48
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.92
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,20S,22R)-19-[tert-butyl(dimethyl)silyl]oxy-20-ethenyl-5,14,20,22-tetramethyl-7-prop-1-en-2-yl-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,20S,22R)-19-[tert-butyl(dimethyl)silyl]oxy-20-ethenyl-5,14,20,22-tetramethyl-7-prop-1-en-2-yl-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-8-ol?
The IUPAC name of (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,20S,22R)-19-[tert-butyl(dimethyl)silyl]oxy-20-ethenyl-5,14,20,22-tetramethyl-7-prop-1-en-2-yl-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-8-ol (CID 11250450) is (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,20S,22R)-19-[tert-butyl(dimethyl)silyl]oxy-20-ethenyl-5,14,20,22-tetramethyl-7-prop-1-en-2-yl-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-8-ol.
What is the SMILES notation for (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,20S,22R)-19-[tert-butyl(dimethyl)silyl]oxy-20-ethenyl-5,14,20,22-tetramethyl-7-prop-1-en-2-yl-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-8-ol?
The canonical SMILES for (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,20S,22R)-19-[tert-butyl(dimethyl)silyl]oxy-20-ethenyl-5,14,20,22-tetramethyl-7-prop-1-en-2-yl-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-8-ol is C=C[C@]1(C)O[C@]2(C)CC[C@@H]3O[C@@H]4C[C@]5(C)O[C@H](C(=C)C)[C@@H](O)C[C@H]5O[C@H]4C[C@@H](C)[C@H]3O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,20S,22R)-19-[tert-butyl(dimethyl)silyl]oxy-20-ethenyl-5,14,20,22-tetramethyl-7-prop-1-en-2-yl-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-8-ol?
The InChIKey is XZIDHNOIFGNIGJ-FOMGUZAASA-N. The full InChI is InChI=1S/C34H58O7Si/c1-13-32(8)28(40-42(11,12)31(5,6)7)18-27-33(9,41-32)15-14-23-30(38-27)21(4)16-24-25(36-23)19-34(10)26(37-24)17-22(35)29(39-34)20(2)3/h13,21-30,35H,1-2,14-19H2,3-12H3/t21-,22+,23+,24+,25-,26-,27+,28-,29-,30-,32+,33-,34+/m1/s1.
What are the key properties of (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,20S,22R)-19-[tert-butyl(dimethyl)silyl]oxy-20-ethenyl-5,14,20,22-tetramethyl-7-prop-1-en-2-yl-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-8-ol?
(1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,20S,22R)-19-[tert-butyl(dimethyl)silyl]oxy-20-ethenyl-5,14,20,22-tetramethyl-7-prop-1-en-2-yl-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-8-ol has a molecular weight of 606.92 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,7R,8S,10R,12S,14R,15R,17S,19R,20S,22R)-19-[tert-butyl(dimethyl)silyl]oxy-20-ethenyl-5,14,20,22-tetramethyl-7-prop-1-en-2-yl-2,6,11,16,21-pentaoxapentacyclo[13.9.0.03,12.05,10.017,22]tetracosan-8-ol is sourced from PubChem (CID 11250450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).