(1S,3S,7R,9R,13S,15R,19R,21S,24S,25S,28E,30E,32E,34E,36E,39R,41S)-21,41-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,11,11,17,17,24,28-octamethyl-25-propan-2-yl-4,6,10,12,16,18,26,43-octaoxapentacyclo[37.3.1.13,7.19,13.115,19]hexatetraconta-28,30,32,34,36-pentaen-27-one

C61H106O11Si2 — CID 10748649

IUPAC(1S,3S,7R,9R,13S,15R,19R,21S,24S,25S,28E,30E,32E,34E,36E,39R,41S)-21,41-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,11,11,17,17,24,28-octamethyl-25-propan-2-yl-4,6,10,12,16,18,26,43-octaoxapentacyclo[37.3.1.13,7.19,13.115,19]hexatetraconta-28,30,32,34,36-pentaen-27-one
SMILESC/C1=C\C=C\C=C\C=C\C=C\C[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](C[C@H]3C[C@H](C[C@H]4C[C@@H](C[C@@H]5C[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H](C)[C@H](C(C)C)OC1=O)OC(C)(C)O5)OC(C)(C)O4)OC(C)(C)O3)O2
InChIInChI=1S/C61H106O11Si2/c1-42(2)55-43(3)31-32-46(71-73(17,18)57(5,6)7)34-48-37-50(67-59(11,12)65-48)39-52-41-53(70-61(15,16)69-52)40-51-38-49(66-60(13,14)68-51)35-47-36-54(72-74(19,20)58(8,9)10)33-45(63-47)30-28-26-24-22-21-23-25-27-29-44(4)56(62)64-55/h21-29,42-43,45-55H,30-41H2,1-20H3/b23-21+,24-22+,27-25+,28-26+,44-29+/t43-,45+,46-,47-,48-,49-,50-,51+,52+,53-,54-,55-/m0/s1
InChIKeyYJYHISHTIRVAFT-FZLDHGTPSA-N
MW1071.68 g/mol
LogP15.16
Rot. Bonds5

About (1S,3S,7R,9R,13S,15R,19R,21S,24S,25S,28E,30E,32E,34E,36E,39R,41S)-21,41-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,11,11,17,17,24,28-octamethyl-25-propan-2-yl-4,6,10,12,16,18,26,43-octaoxapentacyclo[37.3.1.13,7.19,13.115,19]hexatetraconta-28,30,32,34,36-pentaen-27-one

(1S,3S,7R,9R,13S,15R,19R,21S,24S,25S,28E,30E,32E,34E,36E,39R,41S)-21,41-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,11,11,17,17,24,28-octamethyl-25-propan-2-yl-4,6,10,12,16,18,26,43-octaoxapentacyclo[37.3.1.13,7.19,13.115,19]hexatetraconta-28,30,32,34,36-pentaen-27-one (PubChem CID 10748649) has the molecular formula C61H106O11Si2 and a molecular weight of 1071.68 g/mol. Its IUPAC name is (1S,3S,7R,9R,13S,15R,19R,21S,24S,25S,28E,30E,32E,34E,36E,39R,41S)-21,41-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,11,11,17,17,24,28-octamethyl-25-propan-2-yl-4,6,10,12,16,18,26,43-octaoxapentacyclo[37.3.1.13,7.19,13.115,19]hexatetraconta-28,30,32,34,36-pentaen-27-one.

Molecular Properties

Compound Name(1S,3S,7R,9R,13S,15R,19R,21S,24S,25S,28E,30E,32E,34E,36E,39R,41S)-21,41-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,11,11,17,17,24,28-octamethyl-25-propan-2-yl-4,6,10,12,16,18,26,43-octaoxapentacyclo[37.3.1.13,7.19,13.115,19]hexatetraconta-28,30,32,34,36-pentaen-27-one
PubChem CID10748649
Molecular FormulaC61H106O11Si2
Molecular Weight1071.68 g/mol
Exact Mass1070.73
IUPAC Name(1S,3S,7R,9R,13S,15R,19R,21S,24S,25S,28E,30E,32E,34E,36E,39R,41S)-21,41-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,11,11,17,17,24,28-octamethyl-25-propan-2-yl-4,6,10,12,16,18,26,43-octaoxapentacyclo[37.3.1.13,7.19,13.115,19]hexatetraconta-28,30,32,34,36-pentaen-27-one
SMILESC/C1=C\C=C\C=C\C=C\C=C\C[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](C[C@H]3C[C@H](C[C@H]4C[C@@H](C[C@@H]5C[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H](C)[C@H](C(C)C)OC1=O)OC(C)(C)O5)OC(C)(C)O4)OC(C)(C)O3)O2
InChIInChI=1S/C61H106O11Si2/c1-42(2)55-43(3)31-32-46(71-73(17,18)57(5,6)7)34-48-37-50(67-59(11,12)65-48)39-52-41-53(70-61(15,16)69-52)40-51-38-49(66-60(13,14)68-51)35-47-36-54(72-74(19,20)58(8,9)10)33-45(63-47)30-28-26-24-22-21-23-25-27-29-44(4)56(62)64-55/h21-29,42-43,45-55H,30-41H2,1-20H3/b23-21+,24-22+,27-25+,28-26+,44-29+/t43-,45+,46-,47-,48-,49-,50-,51+,52+,53-,54-,55-/m0/s1
InChIKeyYJYHISHTIRVAFT-FZLDHGTPSA-N
XLogP15.16
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.68
LogP ≤ 515.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,3S,7R,9R,13S,15R,19R,21S,24S,25S,28E,30E,32E,34E,36E,39R,41S)-21,41-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,11,11,17,17,24,28-octamethyl-25-propan-2-yl-4,6,10,12,16,18,26,43-octaoxapentacyclo[37.3.1.13,7.19,13.115,19]hexatetraconta-28,30,32,34,36-pentaen-27-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,7R,9R,13S,15R,19R,21S,24S,25S,28E,30E,32E,34E,36E,39R,41S)-21,41-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,11,11,17,17,24,28-octamethyl-25-propan-2-yl-4,6,10,12,16,18,26,43-octaoxapentacyclo[37.3.1.13,7.19,13.115,19]hexatetraconta-28,30,32,34,36-pentaen-27-one?
The IUPAC name of (1S,3S,7R,9R,13S,15R,19R,21S,24S,25S,28E,30E,32E,34E,36E,39R,41S)-21,41-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,11,11,17,17,24,28-octamethyl-25-propan-2-yl-4,6,10,12,16,18,26,43-octaoxapentacyclo[37.3.1.13,7.19,13.115,19]hexatetraconta-28,30,32,34,36-pentaen-27-one (CID 10748649) is (1S,3S,7R,9R,13S,15R,19R,21S,24S,25S,28E,30E,32E,34E,36E,39R,41S)-21,41-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,11,11,17,17,24,28-octamethyl-25-propan-2-yl-4,6,10,12,16,18,26,43-octaoxapentacyclo[37.3.1.13,7.19,13.115,19]hexatetraconta-28,30,32,34,36-pentaen-27-one.
What is the SMILES notation for (1S,3S,7R,9R,13S,15R,19R,21S,24S,25S,28E,30E,32E,34E,36E,39R,41S)-21,41-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,11,11,17,17,24,28-octamethyl-25-propan-2-yl-4,6,10,12,16,18,26,43-octaoxapentacyclo[37.3.1.13,7.19,13.115,19]hexatetraconta-28,30,32,34,36-pentaen-27-one?
The canonical SMILES for (1S,3S,7R,9R,13S,15R,19R,21S,24S,25S,28E,30E,32E,34E,36E,39R,41S)-21,41-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,11,11,17,17,24,28-octamethyl-25-propan-2-yl-4,6,10,12,16,18,26,43-octaoxapentacyclo[37.3.1.13,7.19,13.115,19]hexatetraconta-28,30,32,34,36-pentaen-27-one is C/C1=C\C=C\C=C\C=C\C=C\C[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](C[C@H]3C[C@H](C[C@H]4C[C@@H](C[C@@H]5C[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H](C)[C@H](C(C)C)OC1=O)OC(C)(C)O5)OC(C)(C)O4)OC(C)(C)O3)O2.
What is the InChIKey of (1S,3S,7R,9R,13S,15R,19R,21S,24S,25S,28E,30E,32E,34E,36E,39R,41S)-21,41-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,11,11,17,17,24,28-octamethyl-25-propan-2-yl-4,6,10,12,16,18,26,43-octaoxapentacyclo[37.3.1.13,7.19,13.115,19]hexatetraconta-28,30,32,34,36-pentaen-27-one?
The InChIKey is YJYHISHTIRVAFT-FZLDHGTPSA-N. The full InChI is InChI=1S/C61H106O11Si2/c1-42(2)55-43(3)31-32-46(71-73(17,18)57(5,6)7)34-48-37-50(67-59(11,12)65-48)39-52-41-53(70-61(15,16)69-52)40-51-38-49(66-60(13,14)68-51)35-47-36-54(72-74(19,20)58(8,9)10)33-45(63-47)30-28-26-24-22-21-23-25-27-29-44(4)56(62)64-55/h21-29,42-43,45-55H,30-41H2,1-20H3/b23-21+,24-22+,27-25+,28-26+,44-29+/t43-,45+,46-,47-,48-,49-,50-,51+,52+,53-,54-,55-/m0/s1.
What are the key properties of (1S,3S,7R,9R,13S,15R,19R,21S,24S,25S,28E,30E,32E,34E,36E,39R,41S)-21,41-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,11,11,17,17,24,28-octamethyl-25-propan-2-yl-4,6,10,12,16,18,26,43-octaoxapentacyclo[37.3.1.13,7.19,13.115,19]hexatetraconta-28,30,32,34,36-pentaen-27-one?
(1S,3S,7R,9R,13S,15R,19R,21S,24S,25S,28E,30E,32E,34E,36E,39R,41S)-21,41-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,11,11,17,17,24,28-octamethyl-25-propan-2-yl-4,6,10,12,16,18,26,43-octaoxapentacyclo[37.3.1.13,7.19,13.115,19]hexatetraconta-28,30,32,34,36-pentaen-27-one has a molecular weight of 1071.68 g/mol, XLogP of 15.16, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7R,9R,13S,15R,19R,21S,24S,25S,28E,30E,32E,34E,36E,39R,41S)-21,41-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,11,11,17,17,24,28-octamethyl-25-propan-2-yl-4,6,10,12,16,18,26,43-octaoxapentacyclo[37.3.1.13,7.19,13.115,19]hexatetraconta-28,30,32,34,36-pentaen-27-one is sourced from PubChem (CID 10748649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).