(1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,50R,52S,54R,56R,58S)-16-[(1E)-buta-1,3-dienyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-oxolane]-19,48,59-triol

C60H84O16 — CID 23426155

IUPAC(1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,50R,52S,54R,56R,58S)-16-[(1E)-buta-1,3-dienyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-oxolane]-19,48,59-triol
SMILESC=C/C=C/[C@H]1C=CC[C@@H]2O[C@@H]3C[C@@H]4O[C@@H]5C=C[C@@H]6O[C@@H]7CC(O)[C@]8(C)O[C@@H]9C[C@H](C)C[C@@H]%10O[C@@H]%11C(C)C(O)[C@@H]%12O[C@]%13(CCCO%13)[C@@H](C)[C@H](C)[C@H]%12O[C@H]%11C[C@H]%10O[C@H]9C[C@H]8O[C@H]7C/C=C\C[C@H]6O[C@H]5C=C[C@H]4O[C@H]3[C@H](O)[C@H]2O1
InChIInChI=1S/C60H84O16/c1-7-8-13-34-14-11-17-41-56(65-34)53(63)57-49(69-41)26-43-40(72-57)21-20-38-39(67-43)19-18-37-35(66-38)15-9-10-16-36-45(68-37)28-50(61)59(6)51(71-36)29-46-47(75-59)25-30(2)24-42-44(70-46)27-48-54(73-42)32(4)52(62)58-55(74-48)31(3)33(5)60(76-58)22-12-23-64-60/h7-11,13-14,18-21,30-58,61-63H,1,12,15-17,22-29H2,2-6H3/b10-9-,13-8+/t30-,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-/m1/s1
InChIKeyQFYRPKKCVYDHFZ-MBCDCPNDSA-N
MW1061.32 g/mol
LogP5.83
Rot. Bonds2

About (1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,50R,52S,54R,56R,58S)-16-[(1E)-buta-1,3-dienyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-oxolane]-19,48,59-triol

(1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,50R,52S,54R,56R,58S)-16-[(1E)-buta-1,3-dienyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-oxolane]-19,48,59-triol (PubChem CID 23426155) has the molecular formula C60H84O16 and a molecular weight of 1061.32 g/mol. Its IUPAC name is (1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,50R,52S,54R,56R,58S)-16-[(1E)-buta-1,3-dienyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-oxolane]-19,48,59-triol.

Molecular Properties

Compound Name(1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,50R,52S,54R,56R,58S)-16-[(1E)-buta-1,3-dienyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-oxolane]-19,48,59-triol
PubChem CID23426155
Molecular FormulaC60H84O16
Molecular Weight1061.32 g/mol
Exact Mass1060.58
IUPAC Name(1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,50R,52S,54R,56R,58S)-16-[(1E)-buta-1,3-dienyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-oxolane]-19,48,59-triol
SMILESC=C/C=C/[C@H]1C=CC[C@@H]2O[C@@H]3C[C@@H]4O[C@@H]5C=C[C@@H]6O[C@@H]7CC(O)[C@]8(C)O[C@@H]9C[C@H](C)C[C@@H]%10O[C@@H]%11C(C)C(O)[C@@H]%12O[C@]%13(CCCO%13)[C@@H](C)[C@H](C)[C@H]%12O[C@H]%11C[C@H]%10O[C@H]9C[C@H]8O[C@H]7C/C=C\C[C@H]6O[C@H]5C=C[C@H]4O[C@H]3[C@H](O)[C@H]2O1
InChIInChI=1S/C60H84O16/c1-7-8-13-34-14-11-17-41-56(65-34)53(63)57-49(69-41)26-43-40(72-57)21-20-38-39(67-43)19-18-37-35(66-38)15-9-10-16-36-45(68-37)28-50(61)59(6)51(71-36)29-46-47(75-59)25-30(2)24-42-44(70-46)27-48-54(73-42)32(4)52(62)58-55(74-48)31(3)33(5)60(76-58)22-12-23-64-60/h7-11,13-14,18-21,30-58,61-63H,1,12,15-17,22-29H2,2-6H3/b10-9-,13-8+/t30-,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-/m1/s1
InChIKeyQFYRPKKCVYDHFZ-MBCDCPNDSA-N
XLogP5.83
TPSA180.68 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.32
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,50R,52S,54R,56R,58S)-16-[(1E)-buta-1,3-dienyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-oxolane]-19,48,59-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,50R,52S,54R,56R,58S)-16-[(1E)-buta-1,3-dienyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-oxolane]-19,48,59-triol?
The IUPAC name of (1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,50R,52S,54R,56R,58S)-16-[(1E)-buta-1,3-dienyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-oxolane]-19,48,59-triol (CID 23426155) is (1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,50R,52S,54R,56R,58S)-16-[(1E)-buta-1,3-dienyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-oxolane]-19,48,59-triol.
What is the SMILES notation for (1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,50R,52S,54R,56R,58S)-16-[(1E)-buta-1,3-dienyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-oxolane]-19,48,59-triol?
The canonical SMILES for (1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,50R,52S,54R,56R,58S)-16-[(1E)-buta-1,3-dienyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-oxolane]-19,48,59-triol is C=C/C=C/[C@H]1C=CC[C@@H]2O[C@@H]3C[C@@H]4O[C@@H]5C=C[C@@H]6O[C@@H]7CC(O)[C@]8(C)O[C@@H]9C[C@H](C)C[C@@H]%10O[C@@H]%11C(C)C(O)[C@@H]%12O[C@]%13(CCCO%13)[C@@H](C)[C@H](C)[C@H]%12O[C@H]%11C[C@H]%10O[C@H]9C[C@H]8O[C@H]7C/C=C\C[C@H]6O[C@H]5C=C[C@H]4O[C@H]3[C@H](O)[C@H]2O1.
What is the InChIKey of (1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,50R,52S,54R,56R,58S)-16-[(1E)-buta-1,3-dienyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-oxolane]-19,48,59-triol?
The InChIKey is QFYRPKKCVYDHFZ-MBCDCPNDSA-N. The full InChI is InChI=1S/C60H84O16/c1-7-8-13-34-14-11-17-41-56(65-34)53(63)57-49(69-41)26-43-40(72-57)21-20-38-39(67-43)19-18-37-35(66-38)15-9-10-16-36-45(68-37)28-50(61)59(6)51(71-36)29-46-47(75-59)25-30(2)24-42-44(70-46)27-48-54(73-42)32(4)52(62)58-55(74-48)31(3)33(5)60(76-58)22-12-23-64-60/h7-11,13-14,18-21,30-58,61-63H,1,12,15-17,22-29H2,2-6H3/b10-9-,13-8+/t30-,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-/m1/s1.
What are the key properties of (1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,50R,52S,54R,56R,58S)-16-[(1E)-buta-1,3-dienyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-oxolane]-19,48,59-triol?
(1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,50R,52S,54R,56R,58S)-16-[(1E)-buta-1,3-dienyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-oxolane]-19,48,59-triol has a molecular weight of 1061.32 g/mol, XLogP of 5.83, 2 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,50R,52S,54R,56R,58S)-16-[(1E)-buta-1,3-dienyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-oxolane]-19,48,59-triol is sourced from PubChem (CID 23426155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).