(3Z,5Z,7Z,9R,10S,13Z,15Z,17Z,19R,20S)-20-[(2S,3R)-4-[(2R,4S,5S,6S)-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]-10-[(2S,3S)-4-[(2S,4S,5R,6S)-4-[(2S,4S,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-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione

C64H104O18 — CID 163089747

About (3Z,5Z,7Z,9R,10S,13Z,15Z,17Z,19R,20S)-20-[(2S,3R)-4-[(2R,4S,5S,6S)-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]-10-[(2S,3S)-4-[(2S,4S,5R,6S)-4-[(2S,4S,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-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione

(3Z,5Z,7Z,9R,10S,13Z,15Z,17Z,19R,20S)-20-[(2S,3R)-4-[(2R,4S,5S,6S)-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]-10-[(2S,3S)-4-[(2S,4S,5R,6S)-4-[(2S,4S,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-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione (PubChem CID 163089747) has the molecular formula C64H104O18 and a molecular weight of 1161.52 g/mol. Its IUPAC name is (3Z,5Z,7Z,9R,10S,13Z,15Z,17Z,19R,20S)-20-[(2S,3R)-4-[(2R,4S,5S,6S)-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]-10-[(2S,3S)-4-[(2S,4S,5R,6S)-4-[(2S,4S,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-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione.

Molecular Properties

• Compound Name: (3Z,5Z,7Z,9R,10S,13Z,15Z,17Z,19R,20S)-20-[(2S,3R)-4-[(2R,4S,5S,6S)-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]-10-[(2S,3S)-4-[(2S,4S,5R,6S)-4-[(2S,4S,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-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione
• PubChem CID: 163089747
• Molecular Formula: C64H104O18
• Molecular Weight: 1161.52 g/mol
• Exact Mass: 1160.72
• IUPAC Name: (3Z,5Z,7Z,9R,10S,13Z,15Z,17Z,19R,20S)-20-[(2S,3R)-4-[(2R,4S,5S,6S)-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]-10-[(2S,3S)-4-[(2S,4S,5R,6S)-4-[(2S,4S,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-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione
• SMILES: CCC1=C/C=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=C\C(CC)=C/C=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=C\1
• InChI: InChI=1S/C64H104O18/c1-15-43-23-21-25-45(17-3)61(37(7)51(67)33-63(73-13)35-53(47(19-5)39(9)81-63)77-57-31-49(65)59(71)41(11)75-57)80-56(70)30-28-44(16-2)24-22-26-46(18-4)62(79-55(69)29-27-43)38(8)52(68)34-64(74-14)36-54(48(20-6)40(10)82-64)78-58-32-50(66)60(72)42(12)76-58/h21-30,37-42,45-54,57-62,65-68,71-72H,15-20,31-36H2,1-14H3/b25-21-,26-22-,29-27-,30-28-,43-23-,44-24-/t37-,38-,39-,40-,41+,42+,45+,46+,47-,48+,49+,50-,51+,52-,53-,54-,57-,58+,59+,60+,61+,62+,63+,64-/m0/s1
• InChIKey: QUPBQIRSAWDMLD-DESYECBESA-N
• XLogP: 8.39
• TPSA: 247.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1161.52
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z,7Z,9R,10S,13Z,15Z,17Z,19R,20S)-20-[(2S,3R)-4-[(2R,4S,5S,6S)-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]-10-[(2S,3S)-4-[(2S,4S,5R,6S)-4-[(2S,4S,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-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione?

The IUPAC name of (3Z,5Z,7Z,9R,10S,13Z,15Z,17Z,19R,20S)-20-[(2S,3R)-4-[(2R,4S,5S,6S)-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]-10-[(2S,3S)-4-[(2S,4S,5R,6S)-4-[(2S,4S,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-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione (CID 163089747) is (3Z,5Z,7Z,9R,10S,13Z,15Z,17Z,19R,20S)-20-[(2S,3R)-4-[(2R,4S,5S,6S)-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]-10-[(2S,3S)-4-[(2S,4S,5R,6S)-4-[(2S,4S,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-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione.

What is the SMILES notation for (3Z,5Z,7Z,9R,10S,13Z,15Z,17Z,19R,20S)-20-[(2S,3R)-4-[(2R,4S,5S,6S)-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]-10-[(2S,3S)-4-[(2S,4S,5R,6S)-4-[(2S,4S,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-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione?

The canonical SMILES for (3Z,5Z,7Z,9R,10S,13Z,15Z,17Z,19R,20S)-20-[(2S,3R)-4-[(2R,4S,5S,6S)-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]-10-[(2S,3S)-4-[(2S,4S,5R,6S)-4-[(2S,4S,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-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione is CCC1=C/C=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=C\C(CC)=C/C=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=C\1.

What is the InChIKey of (3Z,5Z,7Z,9R,10S,13Z,15Z,17Z,19R,20S)-20-[(2S,3R)-4-[(2R,4S,5S,6S)-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]-10-[(2S,3S)-4-[(2S,4S,5R,6S)-4-[(2S,4S,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-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione?

The InChIKey is QUPBQIRSAWDMLD-DESYECBESA-N. The full InChI is InChI=1S/C64H104O18/c1-15-43-23-21-25-45(17-3)61(37(7)51(67)33-63(73-13)35-53(47(19-5)39(9)81-63)77-57-31-49(65)59(71)41(11)75-57)80-56(70)30-28-44(16-2)24-22-26-46(18-4)62(79-55(69)29-27-43)38(8)52(68)34-64(74-14)36-54(48(20-6)40(10)82-64)78-58-32-50(66)60(72)42(12)76-58/h21-30,37-42,45-54,57-62,65-68,71-72H,15-20,31-36H2,1-14H3/b25-21-,26-22-,29-27-,30-28-,43-23-,44-24-/t37-,38-,39-,40-,41+,42+,45+,46+,47-,48+,49+,50-,51+,52-,53-,54-,57-,58+,59+,60+,61+,62+,63+,64-/m0/s1.

What are the key properties of (3Z,5Z,7Z,9R,10S,13Z,15Z,17Z,19R,20S)-20-[(2S,3R)-4-[(2R,4S,5S,6S)-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]-10-[(2S,3S)-4-[(2S,4S,5R,6S)-4-[(2S,4S,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-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione?

(3Z,5Z,7Z,9R,10S,13Z,15Z,17Z,19R,20S)-20-[(2S,3R)-4-[(2R,4S,5S,6S)-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]-10-[(2S,3S)-4-[(2S,4S,5R,6S)-4-[(2S,4S,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-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione has a molecular weight of 1161.52 g/mol, XLogP of 8.39, 20 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5Z,7Z,9R,10S,13Z,15Z,17Z,19R,20S)-20-[(2S,3R)-4-[(2R,4S,5S,6S)-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]-10-[(2S,3S)-4-[(2S,4S,5R,6S)-4-[(2S,4S,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-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione is sourced from PubChem (CID 163089747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).