(1S,19S,23S,41S,45S,63S)-21,21,43,43,65,65-hexamethyl-8,12,20,22,30,34,42,44,52,56,64,66-dodecaoxatetracyclo[61.3.0.019,23.041,45]hexahexacontane-9,11,31,33,53,55-hexone

C60H102O18 — CID 71819205

IUPAC(1S,19S,23S,41S,45S,63S)-21,21,43,43,65,65-hexamethyl-8,12,20,22,30,34,42,44,52,56,64,66-dodecaoxatetracyclo[61.3.0.019,23.041,45]hexahexacontane-9,11,31,33,53,55-hexone
SMILESCC1(C)O[C@H]2CCCCCCOC(=O)CC(=O)OCCCCCC[C@@H]3OC(C)(C)O[C@H]3CCCCCCOC(=O)CC(=O)OCCCCCC[C@@H]3OC(C)(C)O[C@H]3CCCCCCOC(=O)CC(=O)OCCCCCC[C@@H]2O1
InChIInChI=1S/C60H102O18/c1-58(2)73-46-31-19-7-13-25-37-67-52(61)43-54(63)69-39-27-15-9-21-33-48-50(77-59(3,4)75-48)35-23-11-17-29-41-71-56(65)45-57(66)72-42-30-18-12-24-36-51-49(76-60(5,6)78-51)34-22-10-16-28-40-70-55(64)44-53(62)68-38-26-14-8-20-32-47(46)74-58/h46-51H,7-45H2,1-6H3/t46-,47-,48-,49-,50-,51-/m0/s1
InChIKeyARALCQIVDCYNHL-QXYUJABFSA-N
MW1111.46 g/mol
LogP11.69
Rot. Bonds

About (1S,19S,23S,41S,45S,63S)-21,21,43,43,65,65-hexamethyl-8,12,20,22,30,34,42,44,52,56,64,66-dodecaoxatetracyclo[61.3.0.019,23.041,45]hexahexacontane-9,11,31,33,53,55-hexone

(1S,19S,23S,41S,45S,63S)-21,21,43,43,65,65-hexamethyl-8,12,20,22,30,34,42,44,52,56,64,66-dodecaoxatetracyclo[61.3.0.019,23.041,45]hexahexacontane-9,11,31,33,53,55-hexone (PubChem CID 71819205) has the molecular formula C60H102O18 and a molecular weight of 1111.46 g/mol. Its IUPAC name is (1S,19S,23S,41S,45S,63S)-21,21,43,43,65,65-hexamethyl-8,12,20,22,30,34,42,44,52,56,64,66-dodecaoxatetracyclo[61.3.0.019,23.041,45]hexahexacontane-9,11,31,33,53,55-hexone.

Molecular Properties

Compound Name(1S,19S,23S,41S,45S,63S)-21,21,43,43,65,65-hexamethyl-8,12,20,22,30,34,42,44,52,56,64,66-dodecaoxatetracyclo[61.3.0.019,23.041,45]hexahexacontane-9,11,31,33,53,55-hexone
PubChem CID71819205
Molecular FormulaC60H102O18
Molecular Weight1111.46 g/mol
Exact Mass1110.71
IUPAC Name(1S,19S,23S,41S,45S,63S)-21,21,43,43,65,65-hexamethyl-8,12,20,22,30,34,42,44,52,56,64,66-dodecaoxatetracyclo[61.3.0.019,23.041,45]hexahexacontane-9,11,31,33,53,55-hexone
SMILESCC1(C)O[C@H]2CCCCCCOC(=O)CC(=O)OCCCCCC[C@@H]3OC(C)(C)O[C@H]3CCCCCCOC(=O)CC(=O)OCCCCCC[C@@H]3OC(C)(C)O[C@H]3CCCCCCOC(=O)CC(=O)OCCCCCC[C@@H]2O1
InChIInChI=1S/C60H102O18/c1-58(2)73-46-31-19-7-13-25-37-67-52(61)43-54(63)69-39-27-15-9-21-33-48-50(77-59(3,4)75-48)35-23-11-17-29-41-71-56(65)45-57(66)72-42-30-18-12-24-36-51-49(76-60(5,6)78-51)34-22-10-16-28-40-70-55(64)44-53(62)68-38-26-14-8-20-32-47(46)74-58/h46-51H,7-45H2,1-6H3/t46-,47-,48-,49-,50-,51-/m0/s1
InChIKeyARALCQIVDCYNHL-QXYUJABFSA-N
XLogP11.69
TPSA213.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.46
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,19S,23S,41S,45S,63S)-21,21,43,43,65,65-hexamethyl-8,12,20,22,30,34,42,44,52,56,64,66-dodecaoxatetracyclo[61.3.0.019,23.041,45]hexahexacontane-9,11,31,33,53,55-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,19S,23S,41S,45S,63S)-21,21,43,43,65,65-hexamethyl-8,12,20,22,30,34,42,44,52,56,64,66-dodecaoxatetracyclo[61.3.0.019,23.041,45]hexahexacontane-9,11,31,33,53,55-hexone?
The IUPAC name of (1S,19S,23S,41S,45S,63S)-21,21,43,43,65,65-hexamethyl-8,12,20,22,30,34,42,44,52,56,64,66-dodecaoxatetracyclo[61.3.0.019,23.041,45]hexahexacontane-9,11,31,33,53,55-hexone (CID 71819205) is (1S,19S,23S,41S,45S,63S)-21,21,43,43,65,65-hexamethyl-8,12,20,22,30,34,42,44,52,56,64,66-dodecaoxatetracyclo[61.3.0.019,23.041,45]hexahexacontane-9,11,31,33,53,55-hexone.
What is the SMILES notation for (1S,19S,23S,41S,45S,63S)-21,21,43,43,65,65-hexamethyl-8,12,20,22,30,34,42,44,52,56,64,66-dodecaoxatetracyclo[61.3.0.019,23.041,45]hexahexacontane-9,11,31,33,53,55-hexone?
The canonical SMILES for (1S,19S,23S,41S,45S,63S)-21,21,43,43,65,65-hexamethyl-8,12,20,22,30,34,42,44,52,56,64,66-dodecaoxatetracyclo[61.3.0.019,23.041,45]hexahexacontane-9,11,31,33,53,55-hexone is CC1(C)O[C@H]2CCCCCCOC(=O)CC(=O)OCCCCCC[C@@H]3OC(C)(C)O[C@H]3CCCCCCOC(=O)CC(=O)OCCCCCC[C@@H]3OC(C)(C)O[C@H]3CCCCCCOC(=O)CC(=O)OCCCCCC[C@@H]2O1.
What is the InChIKey of (1S,19S,23S,41S,45S,63S)-21,21,43,43,65,65-hexamethyl-8,12,20,22,30,34,42,44,52,56,64,66-dodecaoxatetracyclo[61.3.0.019,23.041,45]hexahexacontane-9,11,31,33,53,55-hexone?
The InChIKey is ARALCQIVDCYNHL-QXYUJABFSA-N. The full InChI is InChI=1S/C60H102O18/c1-58(2)73-46-31-19-7-13-25-37-67-52(61)43-54(63)69-39-27-15-9-21-33-48-50(77-59(3,4)75-48)35-23-11-17-29-41-71-56(65)45-57(66)72-42-30-18-12-24-36-51-49(76-60(5,6)78-51)34-22-10-16-28-40-70-55(64)44-53(62)68-38-26-14-8-20-32-47(46)74-58/h46-51H,7-45H2,1-6H3/t46-,47-,48-,49-,50-,51-/m0/s1.
What are the key properties of (1S,19S,23S,41S,45S,63S)-21,21,43,43,65,65-hexamethyl-8,12,20,22,30,34,42,44,52,56,64,66-dodecaoxatetracyclo[61.3.0.019,23.041,45]hexahexacontane-9,11,31,33,53,55-hexone?
(1S,19S,23S,41S,45S,63S)-21,21,43,43,65,65-hexamethyl-8,12,20,22,30,34,42,44,52,56,64,66-dodecaoxatetracyclo[61.3.0.019,23.041,45]hexahexacontane-9,11,31,33,53,55-hexone has a molecular weight of 1111.46 g/mol, XLogP of 11.69, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,19S,23S,41S,45S,63S)-21,21,43,43,65,65-hexamethyl-8,12,20,22,30,34,42,44,52,56,64,66-dodecaoxatetracyclo[61.3.0.019,23.041,45]hexahexacontane-9,11,31,33,53,55-hexone is sourced from PubChem (CID 71819205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).