(9R,10S,19R,20S)-10-[(2R,3R)-4-[(2S,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[(2R,3R)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-6-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione

C63H102O19 — CID 162931119

About (9R,10S,19R,20S)-10-[(2R,3R)-4-[(2S,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[(2R,3R)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-6-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione

(9R,10S,19R,20S)-10-[(2R,3R)-4-[(2S,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[(2R,3R)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-6-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione (PubChem CID 162931119) has the molecular formula C63H102O19 and a molecular weight of 1163.49 g/mol. Its IUPAC name is (9R,10S,19R,20S)-10-[(2R,3R)-4-[(2S,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[(2R,3R)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-6-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione.

Molecular Properties

• Compound Name: (9R,10S,19R,20S)-10-[(2R,3R)-4-[(2S,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[(2R,3R)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-6-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione
• PubChem CID: 162931119
• Molecular Formula: C63H102O19
• Molecular Weight: 1163.49 g/mol
• Exact Mass: 1162.70
• IUPAC Name: (9R,10S,19R,20S)-10-[(2R,3R)-4-[(2S,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[(2R,3R)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-6-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione
• SMILES: CCC1=CC=C[C@@H](CC)[C@@H]([C@H](C)[C@H](O)C[C@@]2(OC)C[C@@H](O[C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)[C@H](CC)[C@@H](C)O2)OC(=O)C=CC(CC)=CC=C[C@@H](CC)[C@@H]([C@H](C)[C@H](O)C[C@]2(O)C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](CC)[C@@H](C)O2)OC(=O)C=C1
• InChI: InChI=1S/C63H102O19/c1-14-41-22-20-24-43(16-3)59(35(7)48(65)31-62(73)33-50(45(18-5)37(9)81-62)78-61-58(72)57(71)56(70)40(12)76-61)79-52(67)28-26-42(15-2)23-21-25-44(17-4)60(80-53(68)29-27-41)36(8)49(66)32-63(74-13)34-51(46(19-6)38(10)82-63)77-54-30-47(64)55(69)39(11)75-54/h20-29,35-40,43-51,54-61,64-66,69-73H,14-19,30-34H2,1-13H3/t35-,36-,37-,38-,39-,40+,43-,44-,45-,46-,47-,48-,49-,50-,51-,54+,55-,56+,57-,58+,59-,60-,61-,62-,63+/m1/s1
• InChIKey: LQZSXRNWHMNBRC-ZIANLMASSA-N
• XLogP: 6.70
• TPSA: 279.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1163.49
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (9R,10S,19R,20S)-10-[(2R,3R)-4-[(2S,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[(2R,3R)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-6-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione?

The IUPAC name of (9R,10S,19R,20S)-10-[(2R,3R)-4-[(2S,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[(2R,3R)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-6-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione (CID 162931119) is (9R,10S,19R,20S)-10-[(2R,3R)-4-[(2S,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[(2R,3R)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-6-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione.

What is the SMILES notation for (9R,10S,19R,20S)-10-[(2R,3R)-4-[(2S,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[(2R,3R)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-6-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione?

The canonical SMILES for (9R,10S,19R,20S)-10-[(2R,3R)-4-[(2S,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[(2R,3R)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-6-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione is CCC1=CC=C[C@@H](CC)[C@@H]([C@H](C)[C@H](O)C[C@@]2(OC)C[C@@H](O[C@H]3C[C@@H](O)[C@H](O)[C@@H](C)O3)[C@H](CC)[C@@H](C)O2)OC(=O)C=CC(CC)=CC=C[C@@H](CC)[C@@H]([C@H](C)[C@H](O)C[C@]2(O)C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](CC)[C@@H](C)O2)OC(=O)C=C1.

What is the InChIKey of (9R,10S,19R,20S)-10-[(2R,3R)-4-[(2S,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[(2R,3R)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-6-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione?

The InChIKey is LQZSXRNWHMNBRC-ZIANLMASSA-N. The full InChI is InChI=1S/C63H102O19/c1-14-41-22-20-24-43(16-3)59(35(7)48(65)31-62(73)33-50(45(18-5)37(9)81-62)78-61-58(72)57(71)56(70)40(12)76-61)79-52(67)28-26-42(15-2)23-21-25-44(17-4)60(80-53(68)29-27-41)36(8)49(66)32-63(74-13)34-51(46(19-6)38(10)82-63)77-54-30-47(64)55(69)39(11)75-54/h20-29,35-40,43-51,54-61,64-66,69-73H,14-19,30-34H2,1-13H3/t35-,36-,37-,38-,39-,40+,43-,44-,45-,46-,47-,48-,49-,50-,51-,54+,55-,56+,57-,58+,59-,60-,61-,62-,63+/m1/s1.

What are the key properties of (9R,10S,19R,20S)-10-[(2R,3R)-4-[(2S,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[(2R,3R)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-6-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione?

(9R,10S,19R,20S)-10-[(2R,3R)-4-[(2S,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[(2R,3R)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-6-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione has a molecular weight of 1163.49 g/mol, XLogP of 6.70, 19 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,10S,19R,20S)-10-[(2R,3R)-4-[(2S,4R,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[(2R,3R)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-6-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione is sourced from PubChem (CID 162931119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).