(1R,3S,3'S,6R,8S,10R,12S,16R,18R,19S,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]-3,43,44,49,54,58-hexamethylspiro[2,7,11,17,26,33,37,41,46,51,57-undecaoxadodecacyclo[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

C62H90O18 — CID 163109429

IUPAC(1R,3S,3'S,6R,8S,10R,12S,16R,18R,19S,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]-3,43,44,49,54,58-hexamethylspiro[2,7,11,17,26,33,37,41,46,51,57-undecaoxadodecacyclo[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
SMILESC[C@@H]1C[C@@H]2O[C@@H]3[C@@H](C)[C@H](O)[C@@H]4O[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]7C[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@]5(C)O[C@@H]4C[C@@H](O)[C@]3(C)O[C@@H]2C1
InChIInChI=1S/C62H90O18/c1-30-20-45-46(24-50-56(76-45)32(3)54(67)59-57(77-50)31(2)33(4)62(80-59)27-36(65)29-69-62)73-47-26-53-61(6,79-48(47)21-30)51(66)25-49-39(75-53)11-7-8-13-52-60(5,78-49)19-18-41-40(74-52)17-14-34-22-38-44(23-43(34)71-41)72-42-12-9-10-37(16-15-35(64)28-63)70-58(42)55(38)68/h7-10,14-19,30-59,63-68H,11-13,20-29H2,1-6H3/b8-7-,16-15+/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+,61+,62-/m1/s1
InChIKeyHSEMGARLBWNWIG-MVRNLVPESA-N
MW1123.38 g/mol
LogP4.23
Rot. Bonds3

About (1R,3S,3'S,6R,8S,10R,12S,16R,18R,19S,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]-3,43,44,49,54,58-hexamethylspiro[2,7,11,17,26,33,37,41,46,51,57-undecaoxadodecacyclo[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,19S,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]-3,43,44,49,54,58-hexamethylspiro[2,7,11,17,26,33,37,41,46,51,57-undecaoxadodecacyclo[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 163109429) has the molecular formula C62H90O18 and a molecular weight of 1123.38 g/mol. Its IUPAC name is (1R,3S,3'S,6R,8S,10R,12S,16R,18R,19S,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]-3,43,44,49,54,58-hexamethylspiro[2,7,11,17,26,33,37,41,46,51,57-undecaoxadodecacyclo[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,19S,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]-3,43,44,49,54,58-hexamethylspiro[2,7,11,17,26,33,37,41,46,51,57-undecaoxadodecacyclo[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 CID163109429
Molecular FormulaC62H90O18
Molecular Weight1123.38 g/mol
Exact Mass1122.61
IUPAC Name(1R,3S,3'S,6R,8S,10R,12S,16R,18R,19S,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]-3,43,44,49,54,58-hexamethylspiro[2,7,11,17,26,33,37,41,46,51,57-undecaoxadodecacyclo[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
SMILESC[C@@H]1C[C@@H]2O[C@@H]3[C@@H](C)[C@H](O)[C@@H]4O[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]7C[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@]5(C)O[C@@H]4C[C@@H](O)[C@]3(C)O[C@@H]2C1
InChIInChI=1S/C62H90O18/c1-30-20-45-46(24-50-56(76-45)32(3)54(67)59-57(77-50)31(2)33(4)62(80-59)27-36(65)29-69-62)73-47-26-53-61(6,79-48(47)21-30)51(66)25-49-39(75-53)11-7-8-13-52-60(5,78-49)19-18-41-40(74-52)17-14-34-22-38-44(23-43(34)71-41)72-42-12-9-10-37(16-15-35(64)28-63)70-58(42)55(38)68/h7-10,14-19,30-59,63-68H,11-13,20-29H2,1-6H3/b8-7-,16-15+/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+,61+,62-/m1/s1
InChIKeyHSEMGARLBWNWIG-MVRNLVPESA-N
XLogP4.23
TPSA232.14 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds3
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.38
LogP ≤ 54.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (1R,3S,3'S,6R,8S,10R,12S,16R,18R,19S,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]-3,43,44,49,54,58-hexamethylspiro[2,7,11,17,26,33,37,41,46,51,57-undecaoxadodecacyclo[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3'S,6R,8S,10R,12S,16R,18R,19S,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]-3,43,44,49,54,58-hexamethylspiro[2,7,11,17,26,33,37,41,46,51,57-undecaoxadodecacyclo[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,19S,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]-3,43,44,49,54,58-hexamethylspiro[2,7,11,17,26,33,37,41,46,51,57-undecaoxadodecacyclo[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 163109429) is (1R,3S,3'S,6R,8S,10R,12S,16R,18R,19S,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]-3,43,44,49,54,58-hexamethylspiro[2,7,11,17,26,33,37,41,46,51,57-undecaoxadodecacyclo[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,19S,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]-3,43,44,49,54,58-hexamethylspiro[2,7,11,17,26,33,37,41,46,51,57-undecaoxadodecacyclo[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,19S,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]-3,43,44,49,54,58-hexamethylspiro[2,7,11,17,26,33,37,41,46,51,57-undecaoxadodecacyclo[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@@H]4O[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]7C[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@]5(C)O[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,19S,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]-3,43,44,49,54,58-hexamethylspiro[2,7,11,17,26,33,37,41,46,51,57-undecaoxadodecacyclo[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 HSEMGARLBWNWIG-MVRNLVPESA-N. The full InChI is InChI=1S/C62H90O18/c1-30-20-45-46(24-50-56(76-45)32(3)54(67)59-57(77-50)31(2)33(4)62(80-59)27-36(65)29-69-62)73-47-26-53-61(6,79-48(47)21-30)51(66)25-49-39(75-53)11-7-8-13-52-60(5,78-49)19-18-41-40(74-52)17-14-34-22-38-44(23-43(34)71-41)72-42-12-9-10-37(16-15-35(64)28-63)70-58(42)55(38)68/h7-10,14-19,30-59,63-68H,11-13,20-29H2,1-6H3/b8-7-,16-15+/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+,61+,62-/m1/s1.
What are the key properties of (1R,3S,3'S,6R,8S,10R,12S,16R,18R,19S,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]-3,43,44,49,54,58-hexamethylspiro[2,7,11,17,26,33,37,41,46,51,57-undecaoxadodecacyclo[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,19S,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]-3,43,44,49,54,58-hexamethylspiro[2,7,11,17,26,33,37,41,46,51,57-undecaoxadodecacyclo[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 1123.38 g/mol, XLogP of 4.23, 3 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3'S,6R,8S,10R,12S,16R,18R,19S,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]-3,43,44,49,54,58-hexamethylspiro[2,7,11,17,26,33,37,41,46,51,57-undecaoxadodecacyclo[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 163109429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).