(1S,5S,6R,7R,9R,12R,13R,17R,20S)-12,15,15,19,22,22-hexamethyl-20-triethylsilyloxy-7-trimethylsilyloxy-2,4,14,16-tetraoxahexacyclo[16.3.1.01,5.06,12.07,9.013,17]docos-18-en-3-one

C33H56O7Si2 — CID 10963167

IUPAC(1S,5S,6R,7R,9R,12R,13R,17R,20S)-12,15,15,19,22,22-hexamethyl-20-triethylsilyloxy-7-trimethylsilyloxy-2,4,14,16-tetraoxahexacyclo[16.3.1.01,5.06,12.07,9.013,17]docos-18-en-3-one
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@]23OC(=O)O[C@H]2[C@H]2[C@@](C)(CC[C@@H]4C[C@@]42O[Si](C)(C)C)[C@H]2OC(C)(C)O[C@@H]2C(=C1C)C3(C)C
InChIInChI=1S/C33H56O7Si2/c1-13-42(14-2,15-3)39-22-19-33-27(35-28(34)38-33)25-31(9,17-16-21-18-32(21,25)40-41(10,11)12)26-24(36-30(7,8)37-26)23(20(22)4)29(33,5)6/h21-22,24-27H,13-19H2,1-12H3/t21-,22+,24-,25+,26+,27+,31-,32-,33-/m1/s1
InChIKeyCTAQRMAJBXKHKQ-HKHSZPFMSA-N
MW620.98 g/mol
LogP7.96
Rot. Bonds7

About (1S,5S,6R,7R,9R,12R,13R,17R,20S)-12,15,15,19,22,22-hexamethyl-20-triethylsilyloxy-7-trimethylsilyloxy-2,4,14,16-tetraoxahexacyclo[16.3.1.01,5.06,12.07,9.013,17]docos-18-en-3-one

(1S,5S,6R,7R,9R,12R,13R,17R,20S)-12,15,15,19,22,22-hexamethyl-20-triethylsilyloxy-7-trimethylsilyloxy-2,4,14,16-tetraoxahexacyclo[16.3.1.01,5.06,12.07,9.013,17]docos-18-en-3-one (PubChem CID 10963167) has the molecular formula C33H56O7Si2 and a molecular weight of 620.98 g/mol. Its IUPAC name is (1S,5S,6R,7R,9R,12R,13R,17R,20S)-12,15,15,19,22,22-hexamethyl-20-triethylsilyloxy-7-trimethylsilyloxy-2,4,14,16-tetraoxahexacyclo[16.3.1.01,5.06,12.07,9.013,17]docos-18-en-3-one.

Molecular Properties

Compound Name(1S,5S,6R,7R,9R,12R,13R,17R,20S)-12,15,15,19,22,22-hexamethyl-20-triethylsilyloxy-7-trimethylsilyloxy-2,4,14,16-tetraoxahexacyclo[16.3.1.01,5.06,12.07,9.013,17]docos-18-en-3-one
PubChem CID10963167
Molecular FormulaC33H56O7Si2
Molecular Weight620.98 g/mol
Exact Mass620.36
IUPAC Name(1S,5S,6R,7R,9R,12R,13R,17R,20S)-12,15,15,19,22,22-hexamethyl-20-triethylsilyloxy-7-trimethylsilyloxy-2,4,14,16-tetraoxahexacyclo[16.3.1.01,5.06,12.07,9.013,17]docos-18-en-3-one
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@]23OC(=O)O[C@H]2[C@H]2[C@@](C)(CC[C@@H]4C[C@@]42O[Si](C)(C)C)[C@H]2OC(C)(C)O[C@@H]2C(=C1C)C3(C)C
InChIInChI=1S/C33H56O7Si2/c1-13-42(14-2,15-3)39-22-19-33-27(35-28(34)38-33)25-31(9,17-16-21-18-32(21,25)40-41(10,11)12)26-24(36-30(7,8)37-26)23(20(22)4)29(33,5)6/h21-22,24-27H,13-19H2,1-12H3/t21-,22+,24-,25+,26+,27+,31-,32-,33-/m1/s1
InChIKeyCTAQRMAJBXKHKQ-HKHSZPFMSA-N
XLogP7.96
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.98
LogP ≤ 57.96
H-Bond Donors ≤ 50
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,5S,6R,7R,9R,12R,13R,17R,20S)-12,15,15,19,22,22-hexamethyl-20-triethylsilyloxy-7-trimethylsilyloxy-2,4,14,16-tetraoxahexacyclo[16.3.1.01,5.06,12.07,9.013,17]docos-18-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7R,9R,12R,13R,17R,20S)-12,15,15,19,22,22-hexamethyl-20-triethylsilyloxy-7-trimethylsilyloxy-2,4,14,16-tetraoxahexacyclo[16.3.1.01,5.06,12.07,9.013,17]docos-18-en-3-one?
The IUPAC name of (1S,5S,6R,7R,9R,12R,13R,17R,20S)-12,15,15,19,22,22-hexamethyl-20-triethylsilyloxy-7-trimethylsilyloxy-2,4,14,16-tetraoxahexacyclo[16.3.1.01,5.06,12.07,9.013,17]docos-18-en-3-one (CID 10963167) is (1S,5S,6R,7R,9R,12R,13R,17R,20S)-12,15,15,19,22,22-hexamethyl-20-triethylsilyloxy-7-trimethylsilyloxy-2,4,14,16-tetraoxahexacyclo[16.3.1.01,5.06,12.07,9.013,17]docos-18-en-3-one.
What is the SMILES notation for (1S,5S,6R,7R,9R,12R,13R,17R,20S)-12,15,15,19,22,22-hexamethyl-20-triethylsilyloxy-7-trimethylsilyloxy-2,4,14,16-tetraoxahexacyclo[16.3.1.01,5.06,12.07,9.013,17]docos-18-en-3-one?
The canonical SMILES for (1S,5S,6R,7R,9R,12R,13R,17R,20S)-12,15,15,19,22,22-hexamethyl-20-triethylsilyloxy-7-trimethylsilyloxy-2,4,14,16-tetraoxahexacyclo[16.3.1.01,5.06,12.07,9.013,17]docos-18-en-3-one is CC[Si](CC)(CC)O[C@H]1C[C@@]23OC(=O)O[C@H]2[C@H]2[C@@](C)(CC[C@@H]4C[C@@]42O[Si](C)(C)C)[C@H]2OC(C)(C)O[C@@H]2C(=C1C)C3(C)C.
What is the InChIKey of (1S,5S,6R,7R,9R,12R,13R,17R,20S)-12,15,15,19,22,22-hexamethyl-20-triethylsilyloxy-7-trimethylsilyloxy-2,4,14,16-tetraoxahexacyclo[16.3.1.01,5.06,12.07,9.013,17]docos-18-en-3-one?
The InChIKey is CTAQRMAJBXKHKQ-HKHSZPFMSA-N. The full InChI is InChI=1S/C33H56O7Si2/c1-13-42(14-2,15-3)39-22-19-33-27(35-28(34)38-33)25-31(9,17-16-21-18-32(21,25)40-41(10,11)12)26-24(36-30(7,8)37-26)23(20(22)4)29(33,5)6/h21-22,24-27H,13-19H2,1-12H3/t21-,22+,24-,25+,26+,27+,31-,32-,33-/m1/s1.
What are the key properties of (1S,5S,6R,7R,9R,12R,13R,17R,20S)-12,15,15,19,22,22-hexamethyl-20-triethylsilyloxy-7-trimethylsilyloxy-2,4,14,16-tetraoxahexacyclo[16.3.1.01,5.06,12.07,9.013,17]docos-18-en-3-one?
(1S,5S,6R,7R,9R,12R,13R,17R,20S)-12,15,15,19,22,22-hexamethyl-20-triethylsilyloxy-7-trimethylsilyloxy-2,4,14,16-tetraoxahexacyclo[16.3.1.01,5.06,12.07,9.013,17]docos-18-en-3-one has a molecular weight of 620.98 g/mol, XLogP of 7.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7R,9R,12R,13R,17R,20S)-12,15,15,19,22,22-hexamethyl-20-triethylsilyloxy-7-trimethylsilyloxy-2,4,14,16-tetraoxahexacyclo[16.3.1.01,5.06,12.07,9.013,17]docos-18-en-3-one is sourced from PubChem (CID 10963167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).