(1R,2R,6S,7R,9R,10S,11R,13E,15R,16S,18R,19S,23R)-10,11,16-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-7,14,15,19-tetramethyl-12-methylidene-2-[(1E)-4-methylpenta-1,3-dienyl]-3,26,27-trioxatricyclo[21.2.1.16,9]heptacos-13-ene-4,21-dione

C53H96O9Si3 — CID 134947170

IUPAC(1R,2R,6S,7R,9R,10S,11R,13E,15R,16S,18R,19S,23R)-10,11,16-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-7,14,15,19-tetramethyl-12-methylidene-2-[(1E)-4-methylpenta-1,3-dienyl]-3,26,27-trioxatricyclo[21.2.1.16,9]heptacos-13-ene-4,21-dione
SMILESC=C1/C=C(\C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H](C)CC(=O)C[C@H]2CC[C@@H](O2)[C@@H](/C=C/C=C(C)C)OC(=O)C[C@@H]2O[C@H](C[C@H]2C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C53H96O9Si3/c1-34(2)24-23-25-43-44-27-26-41(57-44)31-40(54)29-36(4)42(55)32-46(60-63(17,18)51(8,9)10)39(7)35(3)28-38(6)49(61-64(19,20)52(11,12)13)50(62-65(21,22)53(14,15)16)47-30-37(5)45(58-47)33-48(56)59-43/h23-25,28,36-37,39,41-47,49-50,55H,6,26-27,29-33H2,1-5,7-22H3/b25-23+,35-28+/t36-,37+,39+,41+,42+,43+,44+,45-,46-,47+,49+,50-/m0/s1
InChIKeyFGGORTRXTORFKJ-IARRVORBSA-N
MW961.60 g/mol
LogP13.21
Rot. Bonds8

About (1R,2R,6S,7R,9R,10S,11R,13E,15R,16S,18R,19S,23R)-10,11,16-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-7,14,15,19-tetramethyl-12-methylidene-2-[(1E)-4-methylpenta-1,3-dienyl]-3,26,27-trioxatricyclo[21.2.1.16,9]heptacos-13-ene-4,21-dione

(1R,2R,6S,7R,9R,10S,11R,13E,15R,16S,18R,19S,23R)-10,11,16-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-7,14,15,19-tetramethyl-12-methylidene-2-[(1E)-4-methylpenta-1,3-dienyl]-3,26,27-trioxatricyclo[21.2.1.16,9]heptacos-13-ene-4,21-dione (PubChem CID 134947170) has the molecular formula C53H96O9Si3 and a molecular weight of 961.60 g/mol. Its IUPAC name is (1R,2R,6S,7R,9R,10S,11R,13E,15R,16S,18R,19S,23R)-10,11,16-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-7,14,15,19-tetramethyl-12-methylidene-2-[(1E)-4-methylpenta-1,3-dienyl]-3,26,27-trioxatricyclo[21.2.1.16,9]heptacos-13-ene-4,21-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R,9R,10S,11R,13E,15R,16S,18R,19S,23R)-10,11,16-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-7,14,15,19-tetramethyl-12-methylidene-2-[(1E)-4-methylpenta-1,3-dienyl]-3,26,27-trioxatricyclo[21.2.1.16,9]heptacos-13-ene-4,21-dione
PubChem CID134947170
Molecular FormulaC53H96O9Si3
Molecular Weight961.60 g/mol
Exact Mass960.64
IUPAC Name(1R,2R,6S,7R,9R,10S,11R,13E,15R,16S,18R,19S,23R)-10,11,16-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-7,14,15,19-tetramethyl-12-methylidene-2-[(1E)-4-methylpenta-1,3-dienyl]-3,26,27-trioxatricyclo[21.2.1.16,9]heptacos-13-ene-4,21-dione
SMILESC=C1/C=C(\C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H](C)CC(=O)C[C@H]2CC[C@@H](O2)[C@@H](/C=C/C=C(C)C)OC(=O)C[C@@H]2O[C@H](C[C@H]2C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C53H96O9Si3/c1-34(2)24-23-25-43-44-27-26-41(57-44)31-40(54)29-36(4)42(55)32-46(60-63(17,18)51(8,9)10)39(7)35(3)28-38(6)49(61-64(19,20)52(11,12)13)50(62-65(21,22)53(14,15)16)47-30-37(5)45(58-47)33-48(56)59-43/h23-25,28,36-37,39,41-47,49-50,55H,6,26-27,29-33H2,1-5,7-22H3/b25-23+,35-28+/t36-,37+,39+,41+,42+,43+,44+,45-,46-,47+,49+,50-/m0/s1
InChIKeyFGGORTRXTORFKJ-IARRVORBSA-N
XLogP13.21
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.60
LogP ≤ 513.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1R,2R,6S,7R,9R,10S,11R,13E,15R,16S,18R,19S,23R)-10,11,16-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-7,14,15,19-tetramethyl-12-methylidene-2-[(1E)-4-methylpenta-1,3-dienyl]-3,26,27-trioxatricyclo[21.2.1.16,9]heptacos-13-ene-4,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R,9R,10S,11R,13E,15R,16S,18R,19S,23R)-10,11,16-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-7,14,15,19-tetramethyl-12-methylidene-2-[(1E)-4-methylpenta-1,3-dienyl]-3,26,27-trioxatricyclo[21.2.1.16,9]heptacos-13-ene-4,21-dione?
The IUPAC name of (1R,2R,6S,7R,9R,10S,11R,13E,15R,16S,18R,19S,23R)-10,11,16-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-7,14,15,19-tetramethyl-12-methylidene-2-[(1E)-4-methylpenta-1,3-dienyl]-3,26,27-trioxatricyclo[21.2.1.16,9]heptacos-13-ene-4,21-dione (CID 134947170) is (1R,2R,6S,7R,9R,10S,11R,13E,15R,16S,18R,19S,23R)-10,11,16-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-7,14,15,19-tetramethyl-12-methylidene-2-[(1E)-4-methylpenta-1,3-dienyl]-3,26,27-trioxatricyclo[21.2.1.16,9]heptacos-13-ene-4,21-dione.
What is the SMILES notation for (1R,2R,6S,7R,9R,10S,11R,13E,15R,16S,18R,19S,23R)-10,11,16-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-7,14,15,19-tetramethyl-12-methylidene-2-[(1E)-4-methylpenta-1,3-dienyl]-3,26,27-trioxatricyclo[21.2.1.16,9]heptacos-13-ene-4,21-dione?
The canonical SMILES for (1R,2R,6S,7R,9R,10S,11R,13E,15R,16S,18R,19S,23R)-10,11,16-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-7,14,15,19-tetramethyl-12-methylidene-2-[(1E)-4-methylpenta-1,3-dienyl]-3,26,27-trioxatricyclo[21.2.1.16,9]heptacos-13-ene-4,21-dione is C=C1/C=C(\C)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O)[C@@H](C)CC(=O)C[C@H]2CC[C@@H](O2)[C@@H](/C=C/C=C(C)C)OC(=O)C[C@@H]2O[C@H](C[C@H]2C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,2R,6S,7R,9R,10S,11R,13E,15R,16S,18R,19S,23R)-10,11,16-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-7,14,15,19-tetramethyl-12-methylidene-2-[(1E)-4-methylpenta-1,3-dienyl]-3,26,27-trioxatricyclo[21.2.1.16,9]heptacos-13-ene-4,21-dione?
The InChIKey is FGGORTRXTORFKJ-IARRVORBSA-N. The full InChI is InChI=1S/C53H96O9Si3/c1-34(2)24-23-25-43-44-27-26-41(57-44)31-40(54)29-36(4)42(55)32-46(60-63(17,18)51(8,9)10)39(7)35(3)28-38(6)49(61-64(19,20)52(11,12)13)50(62-65(21,22)53(14,15)16)47-30-37(5)45(58-47)33-48(56)59-43/h23-25,28,36-37,39,41-47,49-50,55H,6,26-27,29-33H2,1-5,7-22H3/b25-23+,35-28+/t36-,37+,39+,41+,42+,43+,44+,45-,46-,47+,49+,50-/m0/s1.
What are the key properties of (1R,2R,6S,7R,9R,10S,11R,13E,15R,16S,18R,19S,23R)-10,11,16-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-7,14,15,19-tetramethyl-12-methylidene-2-[(1E)-4-methylpenta-1,3-dienyl]-3,26,27-trioxatricyclo[21.2.1.16,9]heptacos-13-ene-4,21-dione?
(1R,2R,6S,7R,9R,10S,11R,13E,15R,16S,18R,19S,23R)-10,11,16-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-7,14,15,19-tetramethyl-12-methylidene-2-[(1E)-4-methylpenta-1,3-dienyl]-3,26,27-trioxatricyclo[21.2.1.16,9]heptacos-13-ene-4,21-dione has a molecular weight of 961.60 g/mol, XLogP of 13.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R,9R,10S,11R,13E,15R,16S,18R,19S,23R)-10,11,16-tris[[tert-butyl(dimethyl)silyl]oxy]-18-hydroxy-7,14,15,19-tetramethyl-12-methylidene-2-[(1E)-4-methylpenta-1,3-dienyl]-3,26,27-trioxatricyclo[21.2.1.16,9]heptacos-13-ene-4,21-dione is sourced from PubChem (CID 134947170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).