(1R,2R,4R,6R,9R,10R,12R,14R,17R,18R,20R,22R,25R,26R,28R,30R,33R,34R,36R,38R,41R,42R,44R,46R,49R,50R,52R,54R,57R,58R,59R,60R,61R,62R,63R)-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48,51,53,56-henicosaoxapentadecacyclo[50.4.1.14,9.112,17.120,25.128,33.136,41.144,49.02,54.06,10.014,18.022,26.030,34.038,42.046,50]trihexacontane-57,58,59,60,61,62,63-heptol

C42H56O28 — CID 11366658

IUPAC(1R,2R,4R,6R,9R,10R,12R,14R,17R,18R,20R,22R,25R,26R,28R,30R,33R,34R,36R,38R,41R,42R,44R,46R,49R,50R,52R,54R,57R,58R,59R,60R,61R,62R,63R)-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48,51,53,56-henicosaoxapentadecacyclo[50.4.1.14,9.112,17.120,25.128,33.136,41.144,49.02,54.06,10.014,18.022,26.030,34.038,42.046,50]trihexacontane-57,58,59,60,61,62,63-heptol
SMILESO[C@H]1[C@H]2O[C@H]3[C@@H]4OC[C@H]3O[C@H](O[C@H]3[C@@H]5OC[C@H]3O[C@H](O[C@H]3[C@@H]6OC[C@H]3O[C@H](O[C@H]3[C@@H]7OC[C@H]3O[C@H](O[C@H]3[C@@H]8OC[C@H]3O[C@H](O[C@H]3[C@@H]9OC[C@H]3O[C@H](O[C@H]3[C@@H]1OC[C@H]3O2)[C@@H]9O)[C@@H]8O)[C@@H]7O)[C@@H]6O)[C@@H]5O)[C@@H]4O
InChIInChI=1S/C42H56O28/c43-15-29-22-8(1-50-29)57-36(15)65-23-9-2-52-31(23)17(45)38(59-9)67-25-11-4-54-33(25)19(47)40(61-11)69-27-13-6-56-35(27)21(49)42(63-13)70-28-14-7-55-34(28)20(48)41(62-14)68-26-12-5-53-32(26)18(46)39(60-12)66-24-10-3-51-30(24)16(44)37(58-10)64-22/h8-49H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1
InChIKeyAALVMGYRMSBFQN-FOUAGVGXSA-N
MW1008.88 g/mol
LogP-7.91
Rot. Bonds

About (1R,2R,4R,6R,9R,10R,12R,14R,17R,18R,20R,22R,25R,26R,28R,30R,33R,34R,36R,38R,41R,42R,44R,46R,49R,50R,52R,54R,57R,58R,59R,60R,61R,62R,63R)-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48,51,53,56-henicosaoxapentadecacyclo[50.4.1.14,9.112,17.120,25.128,33.136,41.144,49.02,54.06,10.014,18.022,26.030,34.038,42.046,50]trihexacontane-57,58,59,60,61,62,63-heptol

(1R,2R,4R,6R,9R,10R,12R,14R,17R,18R,20R,22R,25R,26R,28R,30R,33R,34R,36R,38R,41R,42R,44R,46R,49R,50R,52R,54R,57R,58R,59R,60R,61R,62R,63R)-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48,51,53,56-henicosaoxapentadecacyclo[50.4.1.14,9.112,17.120,25.128,33.136,41.144,49.02,54.06,10.014,18.022,26.030,34.038,42.046,50]trihexacontane-57,58,59,60,61,62,63-heptol (PubChem CID 11366658) has the molecular formula C42H56O28 and a molecular weight of 1008.88 g/mol. Its IUPAC name is (1R,2R,4R,6R,9R,10R,12R,14R,17R,18R,20R,22R,25R,26R,28R,30R,33R,34R,36R,38R,41R,42R,44R,46R,49R,50R,52R,54R,57R,58R,59R,60R,61R,62R,63R)-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48,51,53,56-henicosaoxapentadecacyclo[50.4.1.14,9.112,17.120,25.128,33.136,41.144,49.02,54.06,10.014,18.022,26.030,34.038,42.046,50]trihexacontane-57,58,59,60,61,62,63-heptol.

Molecular Properties

Compound Name(1R,2R,4R,6R,9R,10R,12R,14R,17R,18R,20R,22R,25R,26R,28R,30R,33R,34R,36R,38R,41R,42R,44R,46R,49R,50R,52R,54R,57R,58R,59R,60R,61R,62R,63R)-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48,51,53,56-henicosaoxapentadecacyclo[50.4.1.14,9.112,17.120,25.128,33.136,41.144,49.02,54.06,10.014,18.022,26.030,34.038,42.046,50]trihexacontane-57,58,59,60,61,62,63-heptol
PubChem CID11366658
Molecular FormulaC42H56O28
Molecular Weight1008.88 g/mol
Exact Mass1008.30
IUPAC Name(1R,2R,4R,6R,9R,10R,12R,14R,17R,18R,20R,22R,25R,26R,28R,30R,33R,34R,36R,38R,41R,42R,44R,46R,49R,50R,52R,54R,57R,58R,59R,60R,61R,62R,63R)-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48,51,53,56-henicosaoxapentadecacyclo[50.4.1.14,9.112,17.120,25.128,33.136,41.144,49.02,54.06,10.014,18.022,26.030,34.038,42.046,50]trihexacontane-57,58,59,60,61,62,63-heptol
SMILESO[C@H]1[C@H]2O[C@H]3[C@@H]4OC[C@H]3O[C@H](O[C@H]3[C@@H]5OC[C@H]3O[C@H](O[C@H]3[C@@H]6OC[C@H]3O[C@H](O[C@H]3[C@@H]7OC[C@H]3O[C@H](O[C@H]3[C@@H]8OC[C@H]3O[C@H](O[C@H]3[C@@H]9OC[C@H]3O[C@H](O[C@H]3[C@@H]1OC[C@H]3O2)[C@@H]9O)[C@@H]8O)[C@@H]7O)[C@@H]6O)[C@@H]5O)[C@@H]4O
InChIInChI=1S/C42H56O28/c43-15-29-22-8(1-50-29)57-36(15)65-23-9-2-52-31(23)17(45)38(59-9)67-25-11-4-54-33(25)19(47)40(61-11)69-27-13-6-56-35(27)21(49)42(63-13)70-28-14-7-55-34(28)20(48)41(62-14)68-26-12-5-53-32(26)18(46)39(60-12)66-24-10-3-51-30(24)16(44)37(58-10)64-22/h8-49H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1
InChIKeyAALVMGYRMSBFQN-FOUAGVGXSA-N
XLogP-7.91
TPSA335.44 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.88
LogP ≤ 5-7.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Analyze (1R,2R,4R,6R,9R,10R,12R,14R,17R,18R,20R,22R,25R,26R,28R,30R,33R,34R,36R,38R,41R,42R,44R,46R,49R,50R,52R,54R,57R,58R,59R,60R,61R,62R,63R)-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48,51,53,56-henicosaoxapentadecacyclo[50.4.1.14,9.112,17.120,25.128,33.136,41.144,49.02,54.06,10.014,18.022,26.030,34.038,42.046,50]trihexacontane-57,58,59,60,61,62,63-heptol with MolForge

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Related Compounds

(1R,3R,4R,7R,9R,11R,12R,15R,17R,19S,20R,22R,24R,25R,28R,30R,32R,33R,36R,38R,40S,41R,43R,44R,45R,46R,47R,48R,49R,50R)-20,41-bis(hydroxymethyl)-2,5,8,10,13,16,18,21,23,26,29,31,34,37,39,42-hexadecaoxaundecacyclo[38.2.2.219,22.14,9.112,17.125,30.133,38.03,7.011,15.024,28.032,36]pentacontane-43,44,45,46,47,48,49,50-octol
CID 91847709
sodium 2-[(50,51,52,53,54-pentahydroxy-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48-octadecaoxatridecacyclo[42.4.1.14,9.112,17.120,25.128,33.136,41.02,46.06,10.014,18.022,26.030,34.038,42]tetrapentacontan-49-yl)oxy]acetate
CID 74085479
(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol
CID 10465447
(1S,2S,6R,7S,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol
CID 98453372
(2S,4R)-2-[(4R)-2-methyl-1,3-dioxolan-4-yl]oxolane-3,4-diol
CID 129085380
(1R,2R,4R,5R,6S)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol
CID 98289950
(1R,2R,4S,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol
CID 13145602
(1R,3S,4R,7S,11S,12S,14R,16S,17R,20S,24S,25S)-5,18-bis(hydroxymethyl)-2,6,8,15,19,21,27,29-octaoxapentacyclo[21.3.1.13,7.110,14.116,20]triacontane-4,11,12,13,17,24,25,26,28,30-decol
CID 91408528
2,4,6-trioxatricyclo[3.3.1.03,7]nonane-8,9-diol
CID 130145131
(3R)-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 134866326
(1R,3S,4R,5R,8R)-2,6-dioxabicyclo[3.2.1]octane-3,4,8-triol
CID 57197659
(1R,3S,4R,5R,8S)-2,6-dioxabicyclo[3.2.1]octane-3,4,8-triol
CID 57323795

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,6R,9R,10R,12R,14R,17R,18R,20R,22R,25R,26R,28R,30R,33R,34R,36R,38R,41R,42R,44R,46R,49R,50R,52R,54R,57R,58R,59R,60R,61R,62R,63R)-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48,51,53,56-henicosaoxapentadecacyclo[50.4.1.14,9.112,17.120,25.128,33.136,41.144,49.02,54.06,10.014,18.022,26.030,34.038,42.046,50]trihexacontane-57,58,59,60,61,62,63-heptol?
The IUPAC name of (1R,2R,4R,6R,9R,10R,12R,14R,17R,18R,20R,22R,25R,26R,28R,30R,33R,34R,36R,38R,41R,42R,44R,46R,49R,50R,52R,54R,57R,58R,59R,60R,61R,62R,63R)-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48,51,53,56-henicosaoxapentadecacyclo[50.4.1.14,9.112,17.120,25.128,33.136,41.144,49.02,54.06,10.014,18.022,26.030,34.038,42.046,50]trihexacontane-57,58,59,60,61,62,63-heptol (CID 11366658) is (1R,2R,4R,6R,9R,10R,12R,14R,17R,18R,20R,22R,25R,26R,28R,30R,33R,34R,36R,38R,41R,42R,44R,46R,49R,50R,52R,54R,57R,58R,59R,60R,61R,62R,63R)-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48,51,53,56-henicosaoxapentadecacyclo[50.4.1.14,9.112,17.120,25.128,33.136,41.144,49.02,54.06,10.014,18.022,26.030,34.038,42.046,50]trihexacontane-57,58,59,60,61,62,63-heptol.
What is the SMILES notation for (1R,2R,4R,6R,9R,10R,12R,14R,17R,18R,20R,22R,25R,26R,28R,30R,33R,34R,36R,38R,41R,42R,44R,46R,49R,50R,52R,54R,57R,58R,59R,60R,61R,62R,63R)-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48,51,53,56-henicosaoxapentadecacyclo[50.4.1.14,9.112,17.120,25.128,33.136,41.144,49.02,54.06,10.014,18.022,26.030,34.038,42.046,50]trihexacontane-57,58,59,60,61,62,63-heptol?
The canonical SMILES for (1R,2R,4R,6R,9R,10R,12R,14R,17R,18R,20R,22R,25R,26R,28R,30R,33R,34R,36R,38R,41R,42R,44R,46R,49R,50R,52R,54R,57R,58R,59R,60R,61R,62R,63R)-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48,51,53,56-henicosaoxapentadecacyclo[50.4.1.14,9.112,17.120,25.128,33.136,41.144,49.02,54.06,10.014,18.022,26.030,34.038,42.046,50]trihexacontane-57,58,59,60,61,62,63-heptol is O[C@H]1[C@H]2O[C@H]3[C@@H]4OC[C@H]3O[C@H](O[C@H]3[C@@H]5OC[C@H]3O[C@H](O[C@H]3[C@@H]6OC[C@H]3O[C@H](O[C@H]3[C@@H]7OC[C@H]3O[C@H](O[C@H]3[C@@H]8OC[C@H]3O[C@H](O[C@H]3[C@@H]9OC[C@H]3O[C@H](O[C@H]3[C@@H]1OC[C@H]3O2)[C@@H]9O)[C@@H]8O)[C@@H]7O)[C@@H]6O)[C@@H]5O)[C@@H]4O.
What is the InChIKey of (1R,2R,4R,6R,9R,10R,12R,14R,17R,18R,20R,22R,25R,26R,28R,30R,33R,34R,36R,38R,41R,42R,44R,46R,49R,50R,52R,54R,57R,58R,59R,60R,61R,62R,63R)-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48,51,53,56-henicosaoxapentadecacyclo[50.4.1.14,9.112,17.120,25.128,33.136,41.144,49.02,54.06,10.014,18.022,26.030,34.038,42.046,50]trihexacontane-57,58,59,60,61,62,63-heptol?
The InChIKey is AALVMGYRMSBFQN-FOUAGVGXSA-N. The full InChI is InChI=1S/C42H56O28/c43-15-29-22-8(1-50-29)57-36(15)65-23-9-2-52-31(23)17(45)38(59-9)67-25-11-4-54-33(25)19(47)40(61-11)69-27-13-6-56-35(27)21(49)42(63-13)70-28-14-7-55-34(28)20(48)41(62-14)68-26-12-5-53-32(26)18(46)39(60-12)66-24-10-3-51-30(24)16(44)37(58-10)64-22/h8-49H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1.
What are the key properties of (1R,2R,4R,6R,9R,10R,12R,14R,17R,18R,20R,22R,25R,26R,28R,30R,33R,34R,36R,38R,41R,42R,44R,46R,49R,50R,52R,54R,57R,58R,59R,60R,61R,62R,63R)-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48,51,53,56-henicosaoxapentadecacyclo[50.4.1.14,9.112,17.120,25.128,33.136,41.144,49.02,54.06,10.014,18.022,26.030,34.038,42.046,50]trihexacontane-57,58,59,60,61,62,63-heptol?
(1R,2R,4R,6R,9R,10R,12R,14R,17R,18R,20R,22R,25R,26R,28R,30R,33R,34R,36R,38R,41R,42R,44R,46R,49R,50R,52R,54R,57R,58R,59R,60R,61R,62R,63R)-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48,51,53,56-henicosaoxapentadecacyclo[50.4.1.14,9.112,17.120,25.128,33.136,41.144,49.02,54.06,10.014,18.022,26.030,34.038,42.046,50]trihexacontane-57,58,59,60,61,62,63-heptol has a molecular weight of 1008.88 g/mol, XLogP of -7.91, 0 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,6R,9R,10R,12R,14R,17R,18R,20R,22R,25R,26R,28R,30R,33R,34R,36R,38R,41R,42R,44R,46R,49R,50R,52R,54R,57R,58R,59R,60R,61R,62R,63R)-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48,51,53,56-henicosaoxapentadecacyclo[50.4.1.14,9.112,17.120,25.128,33.136,41.144,49.02,54.06,10.014,18.022,26.030,34.038,42.046,50]trihexacontane-57,58,59,60,61,62,63-heptol is sourced from PubChem (CID 11366658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).