(1S,3R,4R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-4,9,11,19,19-pentamethyl-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

C40H54O9Si — CID 139255309

IUPAC(1S,3R,4R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-4,9,11,19,19-pentamethyl-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@H](C)[C@H]7O[C@](O3)([C@@H]65)[C@@H](OCc3ccccc3)C4=CC[C@H]1C(C)(C)OC2=O
InChIInChI=1S/C40H54O9Si/c1-9-50(10-2,11-3)49-39-22-38-20-19-37(8)31-28(23(4)32(37)41)30-29(24(5)34(42)45-30)46-40(31,48-38)33(44-21-25-15-13-12-14-16-25)26(38)17-18-27(39)36(6,7)47-35(39)43/h12-17,23-24,27-31,33H,9-11,18-22H2,1-8H3/t23-,24+,27-,28+,29+,30+,31-,33-,37-,38-,39+,40-/m0/s1
InChIKeyWSBBZYODZVHOGT-PVYQBGJWSA-N
MW706.95 g/mol
LogP6.68
Rot. Bonds8

About (1S,3R,4R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-4,9,11,19,19-pentamethyl-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,4R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-4,9,11,19,19-pentamethyl-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 139255309) has the molecular formula C40H54O9Si and a molecular weight of 706.95 g/mol. Its IUPAC name is (1S,3R,4R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-4,9,11,19,19-pentamethyl-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,4R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-4,9,11,19,19-pentamethyl-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 CID139255309
Molecular FormulaC40H54O9Si
Molecular Weight706.95 g/mol
Exact Mass706.35
IUPAC Name(1S,3R,4R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-4,9,11,19,19-pentamethyl-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@H](C)[C@H]7O[C@](O3)([C@@H]65)[C@@H](OCc3ccccc3)C4=CC[C@H]1C(C)(C)OC2=O
InChIInChI=1S/C40H54O9Si/c1-9-50(10-2,11-3)49-39-22-38-20-19-37(8)31-28(23(4)32(37)41)30-29(24(5)34(42)45-30)46-40(31,48-38)33(44-21-25-15-13-12-14-16-25)26(38)17-18-27(39)36(6,7)47-35(39)43/h12-17,23-24,27-31,33H,9-11,18-22H2,1-8H3/t23-,24+,27-,28+,29+,30+,31-,33-,37-,38-,39+,40-/m0/s1
InChIKeyWSBBZYODZVHOGT-PVYQBGJWSA-N
XLogP6.68
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.95
LogP ≤ 56.68
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,4R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-4,9,11,19,19-pentamethyl-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,4R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-4,9,11,19,19-pentamethyl-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,4R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-4,9,11,19,19-pentamethyl-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 139255309) is (1S,3R,4R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-4,9,11,19,19-pentamethyl-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,4R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-4,9,11,19,19-pentamethyl-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,4R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-4,9,11,19,19-pentamethyl-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@H](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,4R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-4,9,11,19,19-pentamethyl-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 WSBBZYODZVHOGT-PVYQBGJWSA-N. The full InChI is InChI=1S/C40H54O9Si/c1-9-50(10-2,11-3)49-39-22-38-20-19-37(8)31-28(23(4)32(37)41)30-29(24(5)34(42)45-30)46-40(31,48-38)33(44-21-25-15-13-12-14-16-25)26(38)17-18-27(39)36(6,7)47-35(39)43/h12-17,23-24,27-31,33H,9-11,18-22H2,1-8H3/t23-,24+,27-,28+,29+,30+,31-,33-,37-,38-,39+,40-/m0/s1.
What are the key properties of (1S,3R,4R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-4,9,11,19,19-pentamethyl-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,4R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-4,9,11,19,19-pentamethyl-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 706.95 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,7R,8S,9S,11S,14S,16R,20S,24S,26S)-4,9,11,19,19-pentamethyl-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 139255309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).