(1R,3S,4R,5R,11S,13R,15S,17R,19Z,21S,22R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-22-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-4-ol

C34H58O8Si2 — CID 101475186

IUPAC(1R,3S,4R,5R,11S,13R,15S,17R,19Z,21S,22R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-22-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-4-ol
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](O)[C@H]5OCC=CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C/C=C\[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H58O8Si2/c1-33(2,3)43(7,8)37-21-29-25(42-44(9,10)34(4,5)6)16-13-15-22-23(39-29)17-18-24-27(38-22)20-28-32(41-24)30(35)31-26(40-28)14-11-12-19-36-31/h11-13,16-18,22-32,35H,14-15,19-21H2,1-10H3/b16-13-/t22-,23+,24-,25+,26+,27+,28-,29-,30-,31+,32-/m1/s1
InChIKeyRDJXXLFHBBFRHO-MDKNGAEDSA-N
MW651.00 g/mol
LogP6.07
Rot. Bonds5

About (1R,3S,4R,5R,11S,13R,15S,17R,19Z,21S,22R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-22-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-4-ol

(1R,3S,4R,5R,11S,13R,15S,17R,19Z,21S,22R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-22-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-4-ol (PubChem CID 101475186) has the molecular formula C34H58O8Si2 and a molecular weight of 651.00 g/mol. Its IUPAC name is (1R,3S,4R,5R,11S,13R,15S,17R,19Z,21S,22R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-22-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-4-ol.

Molecular Properties

Compound Name(1R,3S,4R,5R,11S,13R,15S,17R,19Z,21S,22R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-22-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-4-ol
PubChem CID101475186
Molecular FormulaC34H58O8Si2
Molecular Weight651.00 g/mol
Exact Mass650.37
IUPAC Name(1R,3S,4R,5R,11S,13R,15S,17R,19Z,21S,22R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-22-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-4-ol
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](O)[C@H]5OCC=CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C/C=C\[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H58O8Si2/c1-33(2,3)43(7,8)37-21-29-25(42-44(9,10)34(4,5)6)16-13-15-22-23(39-29)17-18-24-27(38-22)20-28-32(41-24)30(35)31-26(40-28)14-11-12-19-36-31/h11-13,16-18,22-32,35H,14-15,19-21H2,1-10H3/b16-13-/t22-,23+,24-,25+,26+,27+,28-,29-,30-,31+,32-/m1/s1
InChIKeyRDJXXLFHBBFRHO-MDKNGAEDSA-N
XLogP6.07
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.00
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,3S,4R,5R,11S,13R,15S,17R,19Z,21S,22R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-22-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5R,11S,13R,15S,17R,19Z,21S,22R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-22-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-4-ol?
The IUPAC name of (1R,3S,4R,5R,11S,13R,15S,17R,19Z,21S,22R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-22-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-4-ol (CID 101475186) is (1R,3S,4R,5R,11S,13R,15S,17R,19Z,21S,22R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-22-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-4-ol.
What is the SMILES notation for (1R,3S,4R,5R,11S,13R,15S,17R,19Z,21S,22R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-22-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-4-ol?
The canonical SMILES for (1R,3S,4R,5R,11S,13R,15S,17R,19Z,21S,22R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-22-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-4-ol is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](O)[C@H]5OCC=CC[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2C/C=C\[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,3S,4R,5R,11S,13R,15S,17R,19Z,21S,22R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-22-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-4-ol?
The InChIKey is RDJXXLFHBBFRHO-MDKNGAEDSA-N. The full InChI is InChI=1S/C34H58O8Si2/c1-33(2,3)43(7,8)37-21-29-25(42-44(9,10)34(4,5)6)16-13-15-22-23(39-29)17-18-24-27(38-22)20-28-32(41-24)30(35)31-26(40-28)14-11-12-19-36-31/h11-13,16-18,22-32,35H,14-15,19-21H2,1-10H3/b16-13-/t22-,23+,24-,25+,26+,27+,28-,29-,30-,31+,32-/m1/s1.
What are the key properties of (1R,3S,4R,5R,11S,13R,15S,17R,19Z,21S,22R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-22-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-4-ol?
(1R,3S,4R,5R,11S,13R,15S,17R,19Z,21S,22R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-22-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-4-ol has a molecular weight of 651.00 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5R,11S,13R,15S,17R,19Z,21S,22R,24S)-21-[tert-butyl(dimethyl)silyl]oxy-22-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-4-ol is sourced from PubChem (CID 101475186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).