[(1R,2R)-2,3-dihydroxy-1-[(1S,3R,5S,7R,9S,11R,13S,16S,18R,19R,20S,22R,23S,26S,28R,31S,33R,35S,37R,39R,40S,42S,43S,45R,47S,49R,51S,53R)-19,39,43-trihydroxy-18,23,26,28,45-pentamethyl-14-methylidene-13-[(2R,3R)-2-methyl-3-(2-methylidenepent-4-enyl)oxiran-2-yl]-4,8,12,17,21,27,32,36,41,46,50,54-dodecaoxadodecacyclo[26.26.0.03,26.05,22.07,20.09,18.011,16.031,53.033,51.035,49.037,47.040,45]tetrapentacontan-42-yl]propyl] hydrogen sulfate

C60H90O22S — CID 162949173

IUPAC[(1R,2R)-2,3-dihydroxy-1-[(1S,3R,5S,7R,9S,11R,13S,16S,18R,19R,20S,22R,23S,26S,28R,31S,33R,35S,37R,39R,40S,42S,43S,45R,47S,49R,51S,53R)-19,39,43-trihydroxy-18,23,26,28,45-pentamethyl-14-methylidene-13-[(2R,3R)-2-methyl-3-(2-methylidenepent-4-enyl)oxiran-2-yl]-4,8,12,17,21,27,32,36,41,46,50,54-dodecaoxadodecacyclo[26.26.0.03,26.05,22.07,20.09,18.011,16.031,53.033,51.035,49.037,47.040,45]tetrapentacontan-42-yl]propyl] hydrogen sulfate
SMILESC=CCC(=C)C[C@H]1O[C@@]1(C)[C@H]1O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@@H]7O[C@@H]8C[C@@H]9O[C@@H]%10C[C@@H]%11O[C@]%12(C)C[C@H](O)[C@@H]([C@H](OS(=O)(=O)O)[C@H](O)CO)O[C@H]%12[C@H](O)C[C@H]%11O[C@H]%10C[C@H]9O[C@H]8CC[C@@]7(C)O[C@@]6(C)CC[C@H](C)[C@H]5O[C@H]4[C@@H](O)[C@@]3(C)O[C@H]2CC1=C
InChIInChI=1S/C60H90O22S/c1-10-11-27(2)16-48-60(9,80-48)54-29(4)17-41-40(75-54)23-47-59(8,79-41)53(65)52-44(74-47)22-43-49(76-52)28(3)12-14-56(5)46(73-43)24-45-57(6,82-56)15-13-33-35(72-45)19-37-36(69-33)20-38-39(71-37)21-42-34(70-38)18-30(62)55-58(7,78-42)25-31(63)50(77-55)51(32(64)26-61)81-83(66,67)68/h10,28,30-55,61-65H,1-2,4,11-26H2,3,5-9H3,(H,66,67,68)/t28-,30+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40+,41-,42-,43-,44+,45-,46+,47-,48+,49+,50-,51+,52+,53+,54-,55-,56-,57+,58+,59-,60+/m0/s1
InChIKeyBICJKLANYHNSGD-VAZYOOFKSA-N
MW1195.42 g/mol
LogP3.32
Rot. Bonds10

About [(1R,2R)-2,3-dihydroxy-1-[(1S,3R,5S,7R,9S,11R,13S,16S,18R,19R,20S,22R,23S,26S,28R,31S,33R,35S,37R,39R,40S,42S,43S,45R,47S,49R,51S,53R)-19,39,43-trihydroxy-18,23,26,28,45-pentamethyl-14-methylidene-13-[(2R,3R)-2-methyl-3-(2-methylidenepent-4-enyl)oxiran-2-yl]-4,8,12,17,21,27,32,36,41,46,50,54-dodecaoxadodecacyclo[26.26.0.03,26.05,22.07,20.09,18.011,16.031,53.033,51.035,49.037,47.040,45]tetrapentacontan-42-yl]propyl] hydrogen sulfate

[(1R,2R)-2,3-dihydroxy-1-[(1S,3R,5S,7R,9S,11R,13S,16S,18R,19R,20S,22R,23S,26S,28R,31S,33R,35S,37R,39R,40S,42S,43S,45R,47S,49R,51S,53R)-19,39,43-trihydroxy-18,23,26,28,45-pentamethyl-14-methylidene-13-[(2R,3R)-2-methyl-3-(2-methylidenepent-4-enyl)oxiran-2-yl]-4,8,12,17,21,27,32,36,41,46,50,54-dodecaoxadodecacyclo[26.26.0.03,26.05,22.07,20.09,18.011,16.031,53.033,51.035,49.037,47.040,45]tetrapentacontan-42-yl]propyl] hydrogen sulfate (PubChem CID 162949173) has the molecular formula C60H90O22S and a molecular weight of 1195.42 g/mol. Its IUPAC name is [(1R,2R)-2,3-dihydroxy-1-[(1S,3R,5S,7R,9S,11R,13S,16S,18R,19R,20S,22R,23S,26S,28R,31S,33R,35S,37R,39R,40S,42S,43S,45R,47S,49R,51S,53R)-19,39,43-trihydroxy-18,23,26,28,45-pentamethyl-14-methylidene-13-[(2R,3R)-2-methyl-3-(2-methylidenepent-4-enyl)oxiran-2-yl]-4,8,12,17,21,27,32,36,41,46,50,54-dodecaoxadodecacyclo[26.26.0.03,26.05,22.07,20.09,18.011,16.031,53.033,51.035,49.037,47.040,45]tetrapentacontan-42-yl]propyl] hydrogen sulfate.

Molecular Properties

Compound Name[(1R,2R)-2,3-dihydroxy-1-[(1S,3R,5S,7R,9S,11R,13S,16S,18R,19R,20S,22R,23S,26S,28R,31S,33R,35S,37R,39R,40S,42S,43S,45R,47S,49R,51S,53R)-19,39,43-trihydroxy-18,23,26,28,45-pentamethyl-14-methylidene-13-[(2R,3R)-2-methyl-3-(2-methylidenepent-4-enyl)oxiran-2-yl]-4,8,12,17,21,27,32,36,41,46,50,54-dodecaoxadodecacyclo[26.26.0.03,26.05,22.07,20.09,18.011,16.031,53.033,51.035,49.037,47.040,45]tetrapentacontan-42-yl]propyl] hydrogen sulfate
PubChem CID162949173
Molecular FormulaC60H90O22S
Molecular Weight1195.42 g/mol
Exact Mass1194.56
IUPAC Name[(1R,2R)-2,3-dihydroxy-1-[(1S,3R,5S,7R,9S,11R,13S,16S,18R,19R,20S,22R,23S,26S,28R,31S,33R,35S,37R,39R,40S,42S,43S,45R,47S,49R,51S,53R)-19,39,43-trihydroxy-18,23,26,28,45-pentamethyl-14-methylidene-13-[(2R,3R)-2-methyl-3-(2-methylidenepent-4-enyl)oxiran-2-yl]-4,8,12,17,21,27,32,36,41,46,50,54-dodecaoxadodecacyclo[26.26.0.03,26.05,22.07,20.09,18.011,16.031,53.033,51.035,49.037,47.040,45]tetrapentacontan-42-yl]propyl] hydrogen sulfate
SMILESC=CCC(=C)C[C@H]1O[C@@]1(C)[C@H]1O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@@H]7O[C@@H]8C[C@@H]9O[C@@H]%10C[C@@H]%11O[C@]%12(C)C[C@H](O)[C@@H]([C@H](OS(=O)(=O)O)[C@H](O)CO)O[C@H]%12[C@H](O)C[C@H]%11O[C@H]%10C[C@H]9O[C@H]8CC[C@@]7(C)O[C@@]6(C)CC[C@H](C)[C@H]5O[C@H]4[C@@H](O)[C@@]3(C)O[C@H]2CC1=C
InChIInChI=1S/C60H90O22S/c1-10-11-27(2)16-48-60(9,80-48)54-29(4)17-41-40(75-54)23-47-59(8,79-41)53(65)52-44(74-47)22-43-49(76-52)28(3)12-14-56(5)46(73-43)24-45-57(6,82-56)15-13-33-35(72-45)19-37-36(69-33)20-38-39(71-37)21-42-34(70-38)18-30(62)55-58(7,78-42)25-31(63)50(77-55)51(32(64)26-61)81-83(66,67)68/h10,28,30-55,61-65H,1-2,4,11-26H2,3,5-9H3,(H,66,67,68)/t28-,30+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40+,41-,42-,43-,44+,45-,46+,47-,48+,49+,50-,51+,52+,53+,54-,55-,56-,57+,58+,59-,60+/m0/s1
InChIKeyBICJKLANYHNSGD-VAZYOOFKSA-N
XLogP3.32
TPSA288.04 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.42
LogP ≤ 53.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R)-2,3-dihydroxy-1-[(1S,3R,5S,7R,9S,11R,13S,16S,18R,19R,20S,22R,23S,26S,28R,31S,33R,35S,37R,39R,40S,42S,43S,45R,47S,49R,51S,53R)-19,39,43-trihydroxy-18,23,26,28,45-pentamethyl-14-methylidene-13-[(2R,3R)-2-methyl-3-(2-methylidenepent-4-enyl)oxiran-2-yl]-4,8,12,17,21,27,32,36,41,46,50,54-dodecaoxadodecacyclo[26.26.0.03,26.05,22.07,20.09,18.011,16.031,53.033,51.035,49.037,47.040,45]tetrapentacontan-42-yl]propyl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2,3-dihydroxy-1-[(1S,3R,5S,7R,9S,11R,13S,16S,18R,19R,20S,22R,23S,26S,28R,31S,33R,35S,37R,39R,40S,42S,43S,45R,47S,49R,51S,53R)-19,39,43-trihydroxy-18,23,26,28,45-pentamethyl-14-methylidene-13-[(2R,3R)-2-methyl-3-(2-methylidenepent-4-enyl)oxiran-2-yl]-4,8,12,17,21,27,32,36,41,46,50,54-dodecaoxadodecacyclo[26.26.0.03,26.05,22.07,20.09,18.011,16.031,53.033,51.035,49.037,47.040,45]tetrapentacontan-42-yl]propyl] hydrogen sulfate?
The IUPAC name of [(1R,2R)-2,3-dihydroxy-1-[(1S,3R,5S,7R,9S,11R,13S,16S,18R,19R,20S,22R,23S,26S,28R,31S,33R,35S,37R,39R,40S,42S,43S,45R,47S,49R,51S,53R)-19,39,43-trihydroxy-18,23,26,28,45-pentamethyl-14-methylidene-13-[(2R,3R)-2-methyl-3-(2-methylidenepent-4-enyl)oxiran-2-yl]-4,8,12,17,21,27,32,36,41,46,50,54-dodecaoxadodecacyclo[26.26.0.03,26.05,22.07,20.09,18.011,16.031,53.033,51.035,49.037,47.040,45]tetrapentacontan-42-yl]propyl] hydrogen sulfate (CID 162949173) is [(1R,2R)-2,3-dihydroxy-1-[(1S,3R,5S,7R,9S,11R,13S,16S,18R,19R,20S,22R,23S,26S,28R,31S,33R,35S,37R,39R,40S,42S,43S,45R,47S,49R,51S,53R)-19,39,43-trihydroxy-18,23,26,28,45-pentamethyl-14-methylidene-13-[(2R,3R)-2-methyl-3-(2-methylidenepent-4-enyl)oxiran-2-yl]-4,8,12,17,21,27,32,36,41,46,50,54-dodecaoxadodecacyclo[26.26.0.03,26.05,22.07,20.09,18.011,16.031,53.033,51.035,49.037,47.040,45]tetrapentacontan-42-yl]propyl] hydrogen sulfate.
What is the SMILES notation for [(1R,2R)-2,3-dihydroxy-1-[(1S,3R,5S,7R,9S,11R,13S,16S,18R,19R,20S,22R,23S,26S,28R,31S,33R,35S,37R,39R,40S,42S,43S,45R,47S,49R,51S,53R)-19,39,43-trihydroxy-18,23,26,28,45-pentamethyl-14-methylidene-13-[(2R,3R)-2-methyl-3-(2-methylidenepent-4-enyl)oxiran-2-yl]-4,8,12,17,21,27,32,36,41,46,50,54-dodecaoxadodecacyclo[26.26.0.03,26.05,22.07,20.09,18.011,16.031,53.033,51.035,49.037,47.040,45]tetrapentacontan-42-yl]propyl] hydrogen sulfate?
The canonical SMILES for [(1R,2R)-2,3-dihydroxy-1-[(1S,3R,5S,7R,9S,11R,13S,16S,18R,19R,20S,22R,23S,26S,28R,31S,33R,35S,37R,39R,40S,42S,43S,45R,47S,49R,51S,53R)-19,39,43-trihydroxy-18,23,26,28,45-pentamethyl-14-methylidene-13-[(2R,3R)-2-methyl-3-(2-methylidenepent-4-enyl)oxiran-2-yl]-4,8,12,17,21,27,32,36,41,46,50,54-dodecaoxadodecacyclo[26.26.0.03,26.05,22.07,20.09,18.011,16.031,53.033,51.035,49.037,47.040,45]tetrapentacontan-42-yl]propyl] hydrogen sulfate is C=CCC(=C)C[C@H]1O[C@@]1(C)[C@H]1O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@@H]7O[C@@H]8C[C@@H]9O[C@@H]%10C[C@@H]%11O[C@]%12(C)C[C@H](O)[C@@H]([C@H](OS(=O)(=O)O)[C@H](O)CO)O[C@H]%12[C@H](O)C[C@H]%11O[C@H]%10C[C@H]9O[C@H]8CC[C@@]7(C)O[C@@]6(C)CC[C@H](C)[C@H]5O[C@H]4[C@@H](O)[C@@]3(C)O[C@H]2CC1=C.
What is the InChIKey of [(1R,2R)-2,3-dihydroxy-1-[(1S,3R,5S,7R,9S,11R,13S,16S,18R,19R,20S,22R,23S,26S,28R,31S,33R,35S,37R,39R,40S,42S,43S,45R,47S,49R,51S,53R)-19,39,43-trihydroxy-18,23,26,28,45-pentamethyl-14-methylidene-13-[(2R,3R)-2-methyl-3-(2-methylidenepent-4-enyl)oxiran-2-yl]-4,8,12,17,21,27,32,36,41,46,50,54-dodecaoxadodecacyclo[26.26.0.03,26.05,22.07,20.09,18.011,16.031,53.033,51.035,49.037,47.040,45]tetrapentacontan-42-yl]propyl] hydrogen sulfate?
The InChIKey is BICJKLANYHNSGD-VAZYOOFKSA-N. The full InChI is InChI=1S/C60H90O22S/c1-10-11-27(2)16-48-60(9,80-48)54-29(4)17-41-40(75-54)23-47-59(8,79-41)53(65)52-44(74-47)22-43-49(76-52)28(3)12-14-56(5)46(73-43)24-45-57(6,82-56)15-13-33-35(72-45)19-37-36(69-33)20-38-39(71-37)21-42-34(70-38)18-30(62)55-58(7,78-42)25-31(63)50(77-55)51(32(64)26-61)81-83(66,67)68/h10,28,30-55,61-65H,1-2,4,11-26H2,3,5-9H3,(H,66,67,68)/t28-,30+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40+,41-,42-,43-,44+,45-,46+,47-,48+,49+,50-,51+,52+,53+,54-,55-,56-,57+,58+,59-,60+/m0/s1.
What are the key properties of [(1R,2R)-2,3-dihydroxy-1-[(1S,3R,5S,7R,9S,11R,13S,16S,18R,19R,20S,22R,23S,26S,28R,31S,33R,35S,37R,39R,40S,42S,43S,45R,47S,49R,51S,53R)-19,39,43-trihydroxy-18,23,26,28,45-pentamethyl-14-methylidene-13-[(2R,3R)-2-methyl-3-(2-methylidenepent-4-enyl)oxiran-2-yl]-4,8,12,17,21,27,32,36,41,46,50,54-dodecaoxadodecacyclo[26.26.0.03,26.05,22.07,20.09,18.011,16.031,53.033,51.035,49.037,47.040,45]tetrapentacontan-42-yl]propyl] hydrogen sulfate?
[(1R,2R)-2,3-dihydroxy-1-[(1S,3R,5S,7R,9S,11R,13S,16S,18R,19R,20S,22R,23S,26S,28R,31S,33R,35S,37R,39R,40S,42S,43S,45R,47S,49R,51S,53R)-19,39,43-trihydroxy-18,23,26,28,45-pentamethyl-14-methylidene-13-[(2R,3R)-2-methyl-3-(2-methylidenepent-4-enyl)oxiran-2-yl]-4,8,12,17,21,27,32,36,41,46,50,54-dodecaoxadodecacyclo[26.26.0.03,26.05,22.07,20.09,18.011,16.031,53.033,51.035,49.037,47.040,45]tetrapentacontan-42-yl]propyl] hydrogen sulfate has a molecular weight of 1195.42 g/mol, XLogP of 3.32, 10 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2,3-dihydroxy-1-[(1S,3R,5S,7R,9S,11R,13S,16S,18R,19R,20S,22R,23S,26S,28R,31S,33R,35S,37R,39R,40S,42S,43S,45R,47S,49R,51S,53R)-19,39,43-trihydroxy-18,23,26,28,45-pentamethyl-14-methylidene-13-[(2R,3R)-2-methyl-3-(2-methylidenepent-4-enyl)oxiran-2-yl]-4,8,12,17,21,27,32,36,41,46,50,54-dodecaoxadodecacyclo[26.26.0.03,26.05,22.07,20.09,18.011,16.031,53.033,51.035,49.037,47.040,45]tetrapentacontan-42-yl]propyl] hydrogen sulfate is sourced from PubChem (CID 162949173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).