(1R,3S,3'S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(E,3S)-3,4-dihydroxybut-1-enyl]-43,44,47,49,54,58-hexamethylspiro[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-45,5'-oxolane]-3',19,48,59-tetrol

C61H88O19 — CID 88569981

About (1R,3S,3'S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(E,3S)-3,4-dihydroxybut-1-enyl]-43,44,47,49,54,58-hexamethylspiro[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-45,5'-oxolane]-3',19,48,59-tetrol

(1R,3S,3'S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(E,3S)-3,4-dihydroxybut-1-enyl]-43,44,47,49,54,58-hexamethylspiro[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-45,5'-oxolane]-3',19,48,59-tetrol (PubChem CID 88569981) has the molecular formula C61H88O19 and a molecular weight of 1125.36 g/mol. Its IUPAC name is (1R,3S,3'S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(E,3S)-3,4-dihydroxybut-1-enyl]-43,44,47,49,54,58-hexamethylspiro[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-45,5'-oxolane]-3',19,48,59-tetrol.

Molecular Properties

• Compound Name: (1R,3S,3'S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(E,3S)-3,4-dihydroxybut-1-enyl]-43,44,47,49,54,58-hexamethylspiro[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-45,5'-oxolane]-3',19,48,59-tetrol
• PubChem CID: 88569981
• Molecular Formula: C61H88O19
• Molecular Weight: 1125.36 g/mol
• Exact Mass: 1124.59
• IUPAC Name: (1R,3S,3'S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(E,3S)-3,4-dihydroxybut-1-enyl]-43,44,47,49,54,58-hexamethylspiro[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-45,5'-oxolane]-3',19,48,59-tetrol
• SMILES: C[C@@H]1C[C@@H]2O[C@@H]3[C@@H](C)[C@H](O)[C@]4(C)O[C@]5(C[C@H](O)CO5)[C@@H](C)[C@H](C)[C@H]4O[C@H]3C[C@H]2O[C@H]2C[C@H]3O[C@H]4C/C=C\C[C@H]5O[C@H]6C=C[C@H]7O[C@H]8[C@H](O)[C@H]9O[C@@H](/C=C/[C@H](O)CO)C=CC[C@@H]9O[C@@H]8C[C@@H]7O[C@@H]6C=C[C@@H]5O[C@@H]4C[C@@H](O)[C@]3(C)O[C@@H]2C1
• InChI: InChI=1S/C61H88O19/c1-29-20-43-45(23-49-54(77-43)31(3)57(67)60(6)58(78-49)30(2)32(4)61(80-60)26-34(64)28-68-61)74-47-25-52-59(5,79-48(47)21-29)51(65)24-46-37(75-52)12-8-7-11-36-38(72-46)16-17-40-39(70-36)18-19-41-44(71-40)22-50-56(76-41)53(66)55-42(73-50)13-9-10-35(69-55)15-14-33(63)27-62/h7-10,14-19,29-58,62-67H,11-13,20-28H2,1-6H3/b8-7-,15-14+/t29-,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+,61-/m1/s1
• InChIKey: DKRWBVYESPIDCM-CJDXOOLZSA-N
• XLogP: 3.36
• TPSA: 241.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 3
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.36
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3'S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(E,3S)-3,4-dihydroxybut-1-enyl]-43,44,47,49,54,58-hexamethylspiro[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-45,5'-oxolane]-3',19,48,59-tetrol?

The IUPAC name of (1R,3S,3'S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(E,3S)-3,4-dihydroxybut-1-enyl]-43,44,47,49,54,58-hexamethylspiro[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-45,5'-oxolane]-3',19,48,59-tetrol (CID 88569981) is (1R,3S,3'S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(E,3S)-3,4-dihydroxybut-1-enyl]-43,44,47,49,54,58-hexamethylspiro[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-45,5'-oxolane]-3',19,48,59-tetrol.

What is the SMILES notation for (1R,3S,3'S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(E,3S)-3,4-dihydroxybut-1-enyl]-43,44,47,49,54,58-hexamethylspiro[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-45,5'-oxolane]-3',19,48,59-tetrol?

The canonical SMILES for (1R,3S,3'S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(E,3S)-3,4-dihydroxybut-1-enyl]-43,44,47,49,54,58-hexamethylspiro[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-45,5'-oxolane]-3',19,48,59-tetrol is C[C@@H]1C[C@@H]2O[C@@H]3[C@@H](C)[C@H](O)[C@]4(C)O[C@]5(C[C@H](O)CO5)[C@@H](C)[C@H](C)[C@H]4O[C@H]3C[C@H]2O[C@H]2C[C@H]3O[C@H]4C/C=C\C[C@H]5O[C@H]6C=C[C@H]7O[C@H]8[C@H](O)[C@H]9O[C@@H](/C=C/[C@H](O)CO)C=CC[C@@H]9O[C@@H]8C[C@@H]7O[C@@H]6C=C[C@@H]5O[C@@H]4C[C@@H](O)[C@]3(C)O[C@@H]2C1.

What is the InChIKey of (1R,3S,3'S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(E,3S)-3,4-dihydroxybut-1-enyl]-43,44,47,49,54,58-hexamethylspiro[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-45,5'-oxolane]-3',19,48,59-tetrol?

The InChIKey is DKRWBVYESPIDCM-CJDXOOLZSA-N. The full InChI is InChI=1S/C61H88O19/c1-29-20-43-45(23-49-54(77-43)31(3)57(67)60(6)58(78-49)30(2)32(4)61(80-60)26-34(64)28-68-61)74-47-25-52-59(5,79-48(47)21-29)51(65)24-46-37(75-52)12-8-7-11-36-38(72-46)16-17-40-39(70-36)18-19-41-44(71-40)22-50-56(76-41)53(66)55-42(73-50)13-9-10-35(69-55)15-14-33(63)27-62/h7-10,14-19,29-58,62-67H,11-13,20-28H2,1-6H3/b8-7-,15-14+/t29-,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+,61-/m1/s1.

What are the key properties of (1R,3S,3'S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(E,3S)-3,4-dihydroxybut-1-enyl]-43,44,47,49,54,58-hexamethylspiro[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-45,5'-oxolane]-3',19,48,59-tetrol?

(1R,3S,3'S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(E,3S)-3,4-dihydroxybut-1-enyl]-43,44,47,49,54,58-hexamethylspiro[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-45,5'-oxolane]-3',19,48,59-tetrol has a molecular weight of 1125.36 g/mol, XLogP of 3.36, 3 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,3'S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(E,3S)-3,4-dihydroxybut-1-enyl]-43,44,47,49,54,58-hexamethylspiro[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-45,5'-oxolane]-3',19,48,59-tetrol is sourced from PubChem (CID 88569981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).