(1R,3R,7R,9R,13R,15S,19S,22S,23S,26E,28E,30E,32E,34E,36E,39R,41R)-39-[tert-butyl(dimethyl)silyl]oxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one

C57H94O11Si — CID 165416717

IUPAC(1R,3R,7R,9R,13R,15S,19S,22S,23S,26E,28E,30E,32E,34E,36E,39R,41R)-39-[tert-butyl(dimethyl)silyl]oxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one
SMILESCC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2C[C@@H](C[C@H]3C[C@H](C[C@H]4C[C@H](C[C@@H]5C[C@H](CC[C@@H]1C)OC(C)(C)O5)OC(C)(C)O4)OC(C)(C)O3)OC(C)(C)O2
InChIInChI=1S/C57H94O11Si/c1-40(2)52-41(3)30-31-42-32-44(61-54(7,8)60-42)34-46-36-48(65-56(11,12)63-46)38-50-39-49(66-57(13,14)67-50)37-47-35-45(62-55(9,10)64-47)33-43(68-69(15,16)53(4,5)6)28-26-24-22-20-18-17-19-21-23-25-27-29-51(58)59-52/h17-27,29,40-50,52H,28,30-39H2,1-16H3/b18-17+,21-19+,22-20+,25-23+,26-24+,29-27+/t41-,42-,43+,44-,45-,46-,47-,48+,49-,50-,52-/m0/s1
InChIKeyHKYWHYJQALSQMJ-QKOWCTOSSA-N
MW983.45 g/mol
LogP13.30
Rot. Bonds3

About (1R,3R,7R,9R,13R,15S,19S,22S,23S,26E,28E,30E,32E,34E,36E,39R,41R)-39-[tert-butyl(dimethyl)silyl]oxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one

(1R,3R,7R,9R,13R,15S,19S,22S,23S,26E,28E,30E,32E,34E,36E,39R,41R)-39-[tert-butyl(dimethyl)silyl]oxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one (PubChem CID 165416717) has the molecular formula C57H94O11Si and a molecular weight of 983.45 g/mol. Its IUPAC name is (1R,3R,7R,9R,13R,15S,19S,22S,23S,26E,28E,30E,32E,34E,36E,39R,41R)-39-[tert-butyl(dimethyl)silyl]oxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one.

Molecular Properties

Compound Name(1R,3R,7R,9R,13R,15S,19S,22S,23S,26E,28E,30E,32E,34E,36E,39R,41R)-39-[tert-butyl(dimethyl)silyl]oxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one
PubChem CID165416717
Molecular FormulaC57H94O11Si
Molecular Weight983.45 g/mol
Exact Mass982.66
IUPAC Name(1R,3R,7R,9R,13R,15S,19S,22S,23S,26E,28E,30E,32E,34E,36E,39R,41R)-39-[tert-butyl(dimethyl)silyl]oxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one
SMILESCC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2C[C@@H](C[C@H]3C[C@H](C[C@H]4C[C@H](C[C@@H]5C[C@H](CC[C@@H]1C)OC(C)(C)O5)OC(C)(C)O4)OC(C)(C)O3)OC(C)(C)O2
InChIInChI=1S/C57H94O11Si/c1-40(2)52-41(3)30-31-42-32-44(61-54(7,8)60-42)34-46-36-48(65-56(11,12)63-46)38-50-39-49(66-57(13,14)67-50)37-47-35-45(62-55(9,10)64-47)33-43(68-69(15,16)53(4,5)6)28-26-24-22-20-18-17-19-21-23-25-27-29-51(58)59-52/h17-27,29,40-50,52H,28,30-39H2,1-16H3/b18-17+,21-19+,22-20+,25-23+,26-24+,29-27+/t41-,42-,43+,44-,45-,46-,47-,48+,49-,50-,52-/m0/s1
InChIKeyHKYWHYJQALSQMJ-QKOWCTOSSA-N
XLogP13.30
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.45
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1R,3R,7R,9R,13R,15S,19S,22S,23S,26E,28E,30E,32E,34E,36E,39R,41R)-39-[tert-butyl(dimethyl)silyl]oxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,7R,9R,13R,15S,19S,22S,23S,26E,28E,30E,32E,34E,36E,39R,41R)-39-[tert-butyl(dimethyl)silyl]oxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one?
The IUPAC name of (1R,3R,7R,9R,13R,15S,19S,22S,23S,26E,28E,30E,32E,34E,36E,39R,41R)-39-[tert-butyl(dimethyl)silyl]oxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one (CID 165416717) is (1R,3R,7R,9R,13R,15S,19S,22S,23S,26E,28E,30E,32E,34E,36E,39R,41R)-39-[tert-butyl(dimethyl)silyl]oxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one.
What is the SMILES notation for (1R,3R,7R,9R,13R,15S,19S,22S,23S,26E,28E,30E,32E,34E,36E,39R,41R)-39-[tert-butyl(dimethyl)silyl]oxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one?
The canonical SMILES for (1R,3R,7R,9R,13R,15S,19S,22S,23S,26E,28E,30E,32E,34E,36E,39R,41R)-39-[tert-butyl(dimethyl)silyl]oxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one is CC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2C[C@@H](C[C@H]3C[C@H](C[C@H]4C[C@H](C[C@@H]5C[C@H](CC[C@@H]1C)OC(C)(C)O5)OC(C)(C)O4)OC(C)(C)O3)OC(C)(C)O2.
What is the InChIKey of (1R,3R,7R,9R,13R,15S,19S,22S,23S,26E,28E,30E,32E,34E,36E,39R,41R)-39-[tert-butyl(dimethyl)silyl]oxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one?
The InChIKey is HKYWHYJQALSQMJ-QKOWCTOSSA-N. The full InChI is InChI=1S/C57H94O11Si/c1-40(2)52-41(3)30-31-42-32-44(61-54(7,8)60-42)34-46-36-48(65-56(11,12)63-46)38-50-39-49(66-57(13,14)67-50)37-47-35-45(62-55(9,10)64-47)33-43(68-69(15,16)53(4,5)6)28-26-24-22-20-18-17-19-21-23-25-27-29-51(58)59-52/h17-27,29,40-50,52H,28,30-39H2,1-16H3/b18-17+,21-19+,22-20+,25-23+,26-24+,29-27+/t41-,42-,43+,44-,45-,46-,47-,48+,49-,50-,52-/m0/s1.
What are the key properties of (1R,3R,7R,9R,13R,15S,19S,22S,23S,26E,28E,30E,32E,34E,36E,39R,41R)-39-[tert-butyl(dimethyl)silyl]oxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one?
(1R,3R,7R,9R,13R,15S,19S,22S,23S,26E,28E,30E,32E,34E,36E,39R,41R)-39-[tert-butyl(dimethyl)silyl]oxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one has a molecular weight of 983.45 g/mol, XLogP of 13.30, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,7R,9R,13R,15S,19S,22S,23S,26E,28E,30E,32E,34E,36E,39R,41R)-39-[tert-butyl(dimethyl)silyl]oxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one is sourced from PubChem (CID 165416717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).