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

C60H124O7Si5 — CID 25108385

IUPAC(3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-14-hydroxy-5,7,9,15,17,19,21-heptamethyl-6,8,11,16,18-pentakis(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)[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/C60H124O7Si5/c1-25-42-43-48(19)57(64-69(30-6,31-7)32-8)52(23)59(66-71(36-12,37-13)38-14)50(21)45-56(63-68(27-3,28-4)29-5)55(62)46-54(61)51(22)60(67-72(39-15,40-16)41-17)53(24)58(49(20)44-47(18)26-2)65-70(33-9,34-10)35-11/h25-26,42-43,48-54,56-61H,1,27-41,44-46H2,2-24H3/b43-42-,47-26+/t48-,49-,50-,51+,52-,53+,54+,56-,57-,58-,59-,60-/m0/s1
InChIKeyILMURYLHRPTQBT-RAVMXUHXSA-N
MW1098.07 g/mol
LogP18.56
Rot. Bonds43

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

(3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-14-hydroxy-5,7,9,15,17,19,21-heptamethyl-6,8,11,16,18-pentakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one (PubChem CID 25108385) has the molecular formula C60H124O7Si5 and a molecular weight of 1098.07 g/mol. Its IUPAC name is (3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-14-hydroxy-5,7,9,15,17,19,21-heptamethyl-6,8,11,16,18-pentakis(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)-14-hydroxy-5,7,9,15,17,19,21-heptamethyl-6,8,11,16,18-pentakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one
PubChem CID25108385
Molecular FormulaC60H124O7Si5
Molecular Weight1098.07 g/mol
Exact Mass1096.82
IUPAC Name(3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-14-hydroxy-5,7,9,15,17,19,21-heptamethyl-6,8,11,16,18-pentakis(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)[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/C60H124O7Si5/c1-25-42-43-48(19)57(64-69(30-6,31-7)32-8)52(23)59(66-71(36-12,37-13)38-14)50(21)45-56(63-68(27-3,28-4)29-5)55(62)46-54(61)51(22)60(67-72(39-15,40-16)41-17)53(24)58(49(20)44-47(18)26-2)65-70(33-9,34-10)35-11/h25-26,42-43,48-54,56-61H,1,27-41,44-46H2,2-24H3/b43-42-,47-26+/t48-,49-,50-,51+,52-,53+,54+,56-,57-,58-,59-,60-/m0/s1
InChIKeyILMURYLHRPTQBT-RAVMXUHXSA-N
XLogP18.56
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds43
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.07
LogP ≤ 518.56
H-Bond Donors ≤ 51
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)-14-hydroxy-5,7,9,15,17,19,21-heptamethyl-6,8,11,16,18-pentakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-14-hydroxy-5,7,9,15,17,19,21-heptamethyl-6,8,11,16,18-pentakis(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)-14-hydroxy-5,7,9,15,17,19,21-heptamethyl-6,8,11,16,18-pentakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one (CID 25108385) is (3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-14-hydroxy-5,7,9,15,17,19,21-heptamethyl-6,8,11,16,18-pentakis(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)-14-hydroxy-5,7,9,15,17,19,21-heptamethyl-6,8,11,16,18-pentakis(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)-14-hydroxy-5,7,9,15,17,19,21-heptamethyl-6,8,11,16,18-pentakis(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)[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)-14-hydroxy-5,7,9,15,17,19,21-heptamethyl-6,8,11,16,18-pentakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one?
The InChIKey is ILMURYLHRPTQBT-RAVMXUHXSA-N. The full InChI is InChI=1S/C60H124O7Si5/c1-25-42-43-48(19)57(64-69(30-6,31-7)32-8)52(23)59(66-71(36-12,37-13)38-14)50(21)45-56(63-68(27-3,28-4)29-5)55(62)46-54(61)51(22)60(67-72(39-15,40-16)41-17)53(24)58(49(20)44-47(18)26-2)65-70(33-9,34-10)35-11/h25-26,42-43,48-54,56-61H,1,27-41,44-46H2,2-24H3/b43-42-,47-26+/t48-,49-,50-,51+,52-,53+,54+,56-,57-,58-,59-,60-/m0/s1.
What are the key properties of (3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-14-hydroxy-5,7,9,15,17,19,21-heptamethyl-6,8,11,16,18-pentakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one?
(3Z,5S,6S,7R,8S,9S,11S,14R,15R,16S,17R,18S,19S,21E)-14-hydroxy-5,7,9,15,17,19,21-heptamethyl-6,8,11,16,18-pentakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one has a molecular weight of 1098.07 g/mol, XLogP of 18.56, 43 rotatable bonds, 1 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)-14-hydroxy-5,7,9,15,17,19,21-heptamethyl-6,8,11,16,18-pentakis(triethylsilyloxy)tricosa-1,3,21-trien-12-one is sourced from PubChem (CID 25108385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).