(1S,2E,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-14,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione

C50H92O8Si3 — CID 135062117

IUPAC(1S,2E,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-14,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione
SMILESC=C1/C=C(\C)[C@](C)(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](C)C[C@H](C)OC(=O)/C(C)=C/CC/C=C/[C@@H]2O[C@H]2C[C@H](C)C1
InChIInChI=1S/C50H92O8Si3/c1-34-28-35(2)30-43-42(55-43)27-25-23-24-26-36(3)46(53)54-39(6)31-37(4)44(52)45(57-60(19,20)48(10,11)12)41(51)32-40(56-59(17,18)47(7,8)9)33-50(16,38(5)29-34)58-61(21,22)49(13,14)15/h25-27,29,35,37,39-40,42-45,52H,1,23-24,28,30-33H2,2-22H3/b27-25+,36-26+,38-29+/t35-,37-,39+,40-,42+,43+,44+,45+,50-/m1/s1
InChIKeyBBQLCKOKFNTCDE-FRJYIXLBSA-N
MW905.54 g/mol
LogP13.20
Rot. Bonds6

About (1S,2E,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-14,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione

(1S,2E,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-14,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione (PubChem CID 135062117) has the molecular formula C50H92O8Si3 and a molecular weight of 905.54 g/mol. Its IUPAC name is (1S,2E,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-14,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione.

Molecular Properties

Compound Name(1S,2E,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-14,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione
PubChem CID135062117
Molecular FormulaC50H92O8Si3
Molecular Weight905.54 g/mol
Exact Mass904.61
IUPAC Name(1S,2E,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-14,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione
SMILESC=C1/C=C(\C)[C@](C)(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](C)C[C@H](C)OC(=O)/C(C)=C/CC/C=C/[C@@H]2O[C@H]2C[C@H](C)C1
InChIInChI=1S/C50H92O8Si3/c1-34-28-35(2)30-43-42(55-43)27-25-23-24-26-36(3)46(53)54-39(6)31-37(4)44(52)45(57-60(19,20)48(10,11)12)41(51)32-40(56-59(17,18)47(7,8)9)33-50(16,38(5)29-34)58-61(21,22)49(13,14)15/h25-27,29,35,37,39-40,42-45,52H,1,23-24,28,30-33H2,2-22H3/b27-25+,36-26+,38-29+/t35-,37-,39+,40-,42+,43+,44+,45+,50-/m1/s1
InChIKeyBBQLCKOKFNTCDE-FRJYIXLBSA-N
XLogP13.20
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.54
LogP ≤ 513.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2E,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-14,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2E,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-14,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione?
The IUPAC name of (1S,2E,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-14,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione (CID 135062117) is (1S,2E,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-14,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione.
What is the SMILES notation for (1S,2E,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-14,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione?
The canonical SMILES for (1S,2E,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-14,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione is C=C1/C=C(\C)[C@](C)(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](C)C[C@H](C)OC(=O)/C(C)=C/CC/C=C/[C@@H]2O[C@H]2C[C@H](C)C1.
What is the InChIKey of (1S,2E,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-14,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione?
The InChIKey is BBQLCKOKFNTCDE-FRJYIXLBSA-N. The full InChI is InChI=1S/C50H92O8Si3/c1-34-28-35(2)30-43-42(55-43)27-25-23-24-26-36(3)46(53)54-39(6)31-37(4)44(52)45(57-60(19,20)48(10,11)12)41(51)32-40(56-59(17,18)47(7,8)9)33-50(16,38(5)29-34)58-61(21,22)49(13,14)15/h25-27,29,35,37,39-40,42-45,52H,1,23-24,28,30-33H2,2-22H3/b27-25+,36-26+,38-29+/t35-,37-,39+,40-,42+,43+,44+,45+,50-/m1/s1.
What are the key properties of (1S,2E,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-14,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione?
(1S,2E,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-14,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione has a molecular weight of 905.54 g/mol, XLogP of 13.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,6E,10S,12R,13S,14R,17S,19R,20E,24R,26S)-14,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-7,10,12,19,20,24-hexamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione is sourced from PubChem (CID 135062117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).