(3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-5,7,9,15,17,19,21-heptamethyl-6,8,11,14,16,18-hexakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one

C66H138O7Si6 — CID 135017139

IUPAC(3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-5,7,9,15,17,19,21-heptamethyl-6,8,11,14,16,18-hexakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one
SMILESC=C/C=C\[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C[C@H](O[Si](CC)(CC)CC)C(=O)C[C@@H](O[Si](CC)(CC)CC)[C@@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C/C(C)=C/C
InChIInChI=1S/C66H138O7Si6/c1-28-48-49-54(22)63(70-76(36-9,37-10)38-11)58(26)65(72-78(42-15,43-16)44-17)56(24)51-62(69-75(33-6,34-7)35-8)60(67)52-61(68-74(30-3,31-4)32-5)57(25)66(73-79(45-18,46-19)47-20)59(27)64(55(23)50-53(21)29-2)71-77(39-12,40-13)41-14/h28-29,48-49,54-59,61-66H,1,30-47,50-52H2,2-27H3/b49-48-,53-29+/t54-,55-,56-,57+,58-,59+,61+,62-,63-,64-,65-,66-/m0/s1
InChIKeyCCZXXMBVYLGNPO-JFDSFYCVSA-N
MW1212.34 g/mol
LogP21.59
Rot. Bonds48

About (3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-5,7,9,15,17,19,21-heptamethyl-6,8,11,14,16,18-hexakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one

(3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-5,7,9,15,17,19,21-heptamethyl-6,8,11,14,16,18-hexakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one (PubChem CID 135017139) has the molecular formula C66H138O7Si6 and a molecular weight of 1212.34 g/mol. Its IUPAC name is (3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-5,7,9,15,17,19,21-heptamethyl-6,8,11,14,16,18-hexakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one.

Molecular Properties

Compound Name(3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-5,7,9,15,17,19,21-heptamethyl-6,8,11,14,16,18-hexakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one
PubChem CID135017139
Molecular FormulaC66H138O7Si6
Molecular Weight1212.34 g/mol
Exact Mass1210.91
IUPAC Name(3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-5,7,9,15,17,19,21-heptamethyl-6,8,11,14,16,18-hexakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one
SMILESC=C/C=C\[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C[C@H](O[Si](CC)(CC)CC)C(=O)C[C@@H](O[Si](CC)(CC)CC)[C@@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C/C(C)=C/C
InChIInChI=1S/C66H138O7Si6/c1-28-48-49-54(22)63(70-76(36-9,37-10)38-11)58(26)65(72-78(42-15,43-16)44-17)56(24)51-62(69-75(33-6,34-7)35-8)60(67)52-61(68-74(30-3,31-4)32-5)57(25)66(73-79(45-18,46-19)47-20)59(27)64(55(23)50-53(21)29-2)71-77(39-12,40-13)41-14/h28-29,48-49,54-59,61-66H,1,30-47,50-52H2,2-27H3/b49-48-,53-29+/t54-,55-,56-,57+,58-,59+,61+,62-,63-,64-,65-,66-/m0/s1
InChIKeyCCZXXMBVYLGNPO-JFDSFYCVSA-N
XLogP21.59
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds48
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001212.34
LogP ≤ 521.59
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-5,7,9,15,17,19,21-heptamethyl-6,8,11,14,16,18-hexakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one with MolForge

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CID 46896213

Frequently Asked Questions

What is the IUPAC name of (3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-5,7,9,15,17,19,21-heptamethyl-6,8,11,14,16,18-hexakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one?
The IUPAC name of (3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-5,7,9,15,17,19,21-heptamethyl-6,8,11,14,16,18-hexakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one (CID 135017139) is (3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-5,7,9,15,17,19,21-heptamethyl-6,8,11,14,16,18-hexakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one.
What is the SMILES notation for (3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-5,7,9,15,17,19,21-heptamethyl-6,8,11,14,16,18-hexakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one?
The canonical SMILES for (3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-5,7,9,15,17,19,21-heptamethyl-6,8,11,14,16,18-hexakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one is C=C/C=C\[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C[C@H](O[Si](CC)(CC)CC)C(=O)C[C@@H](O[Si](CC)(CC)CC)[C@@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)C/C(C)=C/C.
What is the InChIKey of (3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-5,7,9,15,17,19,21-heptamethyl-6,8,11,14,16,18-hexakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one?
The InChIKey is CCZXXMBVYLGNPO-JFDSFYCVSA-N. The full InChI is InChI=1S/C66H138O7Si6/c1-28-48-49-54(22)63(70-76(36-9,37-10)38-11)58(26)65(72-78(42-15,43-16)44-17)56(24)51-62(69-75(33-6,34-7)35-8)60(67)52-61(68-74(30-3,31-4)32-5)57(25)66(73-79(45-18,46-19)47-20)59(27)64(55(23)50-53(21)29-2)71-77(39-12,40-13)41-14/h28-29,48-49,54-59,61-66H,1,30-47,50-52H2,2-27H3/b49-48-,53-29+/t54-,55-,56-,57+,58-,59+,61+,62-,63-,64-,65-,66-/m0/s1.
What are the key properties of (3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-5,7,9,15,17,19,21-heptamethyl-6,8,11,14,16,18-hexakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one?
(3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-5,7,9,15,17,19,21-heptamethyl-6,8,11,14,16,18-hexakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one has a molecular weight of 1212.34 g/mol, XLogP of 21.59, 48 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-5,7,9,15,17,19,21-heptamethyl-6,8,11,14,16,18-hexakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one is sourced from PubChem (CID 135017139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).