(1S,3R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-9,11,19,19-tetramethyl-24-phenylmethoxy-16-triethylsilyloxy-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-22-ene-5,10,17-trione

C39H52O9Si — CID 54672443

IUPAC(1S,3R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-9,11,19,19-tetramethyl-24-phenylmethoxy-16-triethylsilyloxy-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-22-ene-5,10,17-trione
SMILESCC[Si](CC)(CC)O[C@]12C[C@]34CC[C@]5(C)C(=O)[C@@H](C)[C@@H]6[C@H]7OC(=O)C[C@H]7O[C@](O3)([C@@H]65)[C@@H](OCc3ccccc3)C4=CC[C@H]1C(C)(C)OC2=O
InChIInChI=1S/C39H52O9Si/c1-8-49(9-2,10-3)48-38-22-37-19-18-36(7)31-29(23(4)32(36)41)30-26(20-28(40)44-30)45-39(31,47-37)33(43-21-24-14-12-11-13-15-24)25(37)16-17-27(38)35(5,6)46-34(38)42/h11-16,23,26-27,29-31,33H,8-10,17-22H2,1-7H3/t23-,26+,27-,29+,30-,31-,33-,36-,37-,38+,39-/m0/s1
InChIKeyVGJBSILZDBWWAA-FCEVSZOHSA-N
MW692.92 g/mol
LogP6.44
Rot. Bonds8

About (1S,3R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-9,11,19,19-tetramethyl-24-phenylmethoxy-16-triethylsilyloxy-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-22-ene-5,10,17-trione

(1S,3R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-9,11,19,19-tetramethyl-24-phenylmethoxy-16-triethylsilyloxy-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-22-ene-5,10,17-trione (PubChem CID 54672443) has the molecular formula C39H52O9Si and a molecular weight of 692.92 g/mol. Its IUPAC name is (1S,3R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-9,11,19,19-tetramethyl-24-phenylmethoxy-16-triethylsilyloxy-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-22-ene-5,10,17-trione.

Molecular Properties

Compound Name(1S,3R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-9,11,19,19-tetramethyl-24-phenylmethoxy-16-triethylsilyloxy-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-22-ene-5,10,17-trione
PubChem CID54672443
Molecular FormulaC39H52O9Si
Molecular Weight692.92 g/mol
Exact Mass692.34
IUPAC Name(1S,3R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-9,11,19,19-tetramethyl-24-phenylmethoxy-16-triethylsilyloxy-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-22-ene-5,10,17-trione
SMILESCC[Si](CC)(CC)O[C@]12C[C@]34CC[C@]5(C)C(=O)[C@@H](C)[C@@H]6[C@H]7OC(=O)C[C@H]7O[C@](O3)([C@@H]65)[C@@H](OCc3ccccc3)C4=CC[C@H]1C(C)(C)OC2=O
InChIInChI=1S/C39H52O9Si/c1-8-49(9-2,10-3)48-38-22-37-19-18-36(7)31-29(23(4)32(36)41)30-26(20-28(40)44-30)45-39(31,47-37)33(43-21-24-14-12-11-13-15-24)25(37)16-17-27(38)35(5,6)46-34(38)42/h11-16,23,26-27,29-31,33H,8-10,17-22H2,1-7H3/t23-,26+,27-,29+,30-,31-,33-,36-,37-,38+,39-/m0/s1
InChIKeyVGJBSILZDBWWAA-FCEVSZOHSA-N
XLogP6.44
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.92
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,3R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-9,11,19,19-tetramethyl-24-phenylmethoxy-16-triethylsilyloxy-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-22-ene-5,10,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-9,11,19,19-tetramethyl-24-phenylmethoxy-16-triethylsilyloxy-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-22-ene-5,10,17-trione?
The IUPAC name of (1S,3R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-9,11,19,19-tetramethyl-24-phenylmethoxy-16-triethylsilyloxy-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-22-ene-5,10,17-trione (CID 54672443) is (1S,3R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-9,11,19,19-tetramethyl-24-phenylmethoxy-16-triethylsilyloxy-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-22-ene-5,10,17-trione.
What is the SMILES notation for (1S,3R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-9,11,19,19-tetramethyl-24-phenylmethoxy-16-triethylsilyloxy-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-22-ene-5,10,17-trione?
The canonical SMILES for (1S,3R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-9,11,19,19-tetramethyl-24-phenylmethoxy-16-triethylsilyloxy-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-22-ene-5,10,17-trione is CC[Si](CC)(CC)O[C@]12C[C@]34CC[C@]5(C)C(=O)[C@@H](C)[C@@H]6[C@H]7OC(=O)C[C@H]7O[C@](O3)([C@@H]65)[C@@H](OCc3ccccc3)C4=CC[C@H]1C(C)(C)OC2=O.
What is the InChIKey of (1S,3R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-9,11,19,19-tetramethyl-24-phenylmethoxy-16-triethylsilyloxy-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-22-ene-5,10,17-trione?
The InChIKey is VGJBSILZDBWWAA-FCEVSZOHSA-N. The full InChI is InChI=1S/C39H52O9Si/c1-8-49(9-2,10-3)48-38-22-37-19-18-36(7)31-29(23(4)32(36)41)30-26(20-28(40)44-30)45-39(31,47-37)33(43-21-24-14-12-11-13-15-24)25(37)16-17-27(38)35(5,6)46-34(38)42/h11-16,23,26-27,29-31,33H,8-10,17-22H2,1-7H3/t23-,26+,27-,29+,30-,31-,33-,36-,37-,38+,39-/m0/s1.
What are the key properties of (1S,3R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-9,11,19,19-tetramethyl-24-phenylmethoxy-16-triethylsilyloxy-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-22-ene-5,10,17-trione?
(1S,3R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-9,11,19,19-tetramethyl-24-phenylmethoxy-16-triethylsilyloxy-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-22-ene-5,10,17-trione has a molecular weight of 692.92 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-9,11,19,19-tetramethyl-24-phenylmethoxy-16-triethylsilyloxy-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-22-ene-5,10,17-trione is sourced from PubChem (CID 54672443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).