(3Z,5Z,7E,13E,15E,17E)-5,9,15,19-tetraethyl-10,20-bis[4-(5-ethyl-4-hydroxy-6-methyloxan-2-yl)-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione

C50H80O10 — CID 177399053

IUPAC(3Z,5Z,7E,13E,15E,17E)-5,9,15,19-tetraethyl-10,20-bis[4-(5-ethyl-4-hydroxy-6-methyloxan-2-yl)-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione
SMILESCCC1=C/C=C/C(CC)C(C(C)C(O)CC2CC(O)C(CC)C(C)O2)OC(=O)/C=C/C(CC)=C/C=C/C(CC)C(C(C)C(O)CC2CC(O)C(CC)C(C)O2)OC(=O)/C=C\1
InChIInChI=1S/C50H80O10/c1-11-35-19-17-21-37(13-3)49(31(7)43(51)27-39-29-45(53)41(15-5)33(9)57-39)60-48(56)26-24-36(12-2)20-18-22-38(14-4)50(59-47(55)25-23-35)32(8)44(52)28-40-30-46(54)42(16-6)34(10)58-40/h17-26,31-34,37-46,49-54H,11-16,27-30H2,1-10H3/b21-17+,22-18+,25-23-,26-24+,35-19-,36-20+
InChIKeySTVLEPUCTJHSNJ-LAZLVTQSSA-N
MW841.18 g/mol
LogP8.68
Rot. Bonds14

About (3Z,5Z,7E,13E,15E,17E)-5,9,15,19-tetraethyl-10,20-bis[4-(5-ethyl-4-hydroxy-6-methyloxan-2-yl)-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione

(3Z,5Z,7E,13E,15E,17E)-5,9,15,19-tetraethyl-10,20-bis[4-(5-ethyl-4-hydroxy-6-methyloxan-2-yl)-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione (PubChem CID 177399053) has the molecular formula C50H80O10 and a molecular weight of 841.18 g/mol. Its IUPAC name is (3Z,5Z,7E,13E,15E,17E)-5,9,15,19-tetraethyl-10,20-bis[4-(5-ethyl-4-hydroxy-6-methyloxan-2-yl)-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione.

Molecular Properties

Compound Name(3Z,5Z,7E,13E,15E,17E)-5,9,15,19-tetraethyl-10,20-bis[4-(5-ethyl-4-hydroxy-6-methyloxan-2-yl)-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione
PubChem CID177399053
Molecular FormulaC50H80O10
Molecular Weight841.18 g/mol
Exact Mass840.58
IUPAC Name(3Z,5Z,7E,13E,15E,17E)-5,9,15,19-tetraethyl-10,20-bis[4-(5-ethyl-4-hydroxy-6-methyloxan-2-yl)-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione
SMILESCCC1=C/C=C/C(CC)C(C(C)C(O)CC2CC(O)C(CC)C(C)O2)OC(=O)/C=C/C(CC)=C/C=C/C(CC)C(C(C)C(O)CC2CC(O)C(CC)C(C)O2)OC(=O)/C=C\1
InChIInChI=1S/C50H80O10/c1-11-35-19-17-21-37(13-3)49(31(7)43(51)27-39-29-45(53)41(15-5)33(9)57-39)60-48(56)26-24-36(12-2)20-18-22-38(14-4)50(59-47(55)25-23-35)32(8)44(52)28-40-30-46(54)42(16-6)34(10)58-40/h17-26,31-34,37-46,49-54H,11-16,27-30H2,1-10H3/b21-17+,22-18+,25-23-,26-24+,35-19-,36-20+
InChIKeySTVLEPUCTJHSNJ-LAZLVTQSSA-N
XLogP8.68
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.18
LogP ≤ 58.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3Z,5Z,7E,13E,15E,17E)-5,9,15,19-tetraethyl-10,20-bis[4-(5-ethyl-4-hydroxy-6-methyloxan-2-yl)-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione with MolForge

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Related Compounds

(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
(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
(3E,5E,7E,15E,17E)-10-[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxybutan-2-yl]-5,9,15,19-tetraethyl-20-[4-[5-ethyl-2-methoxy-6-methyl-4-(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 163699547
(3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5S)-5-ethyl-2,4-dihydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-5-ethyl-2,4-dihydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 10898003
(3E,5E,7E,9S,10S,13E,15E,17E,19S,20S)-10,20-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-5,9,15,19-tetramethyl-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione
CID 177496555
(3E,5E,7S,8S,11E,13E,15S,16S)-16-[(2S,3R,4S)-4-[(2S,4S,5S,6S)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-8-[(2R,3S,4S)-4-[(2R,4R,5R,6R)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 10373872
8,16-bis[4-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 163061601
(3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4S,5S,6S)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5,6-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 155899980
(3E,5E,8S,11E,13E,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-4-[(2R,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 15433258
(3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-6-methyl-4-[(2R,4S,5S,6R)-4,5,6-trihydroxyoxan-2-yl]oxyoxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 44584071
(3Z,5Z,7S,8S,11Z,13Z,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 163041150
(3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(E,2S)-4-[(2R,4R,5R,6R)-5-ethyl-2,4-dimethoxy-6-methyloxan-2-yl]pent-3-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 164608850

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z,7E,13E,15E,17E)-5,9,15,19-tetraethyl-10,20-bis[4-(5-ethyl-4-hydroxy-6-methyloxan-2-yl)-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione?
The IUPAC name of (3Z,5Z,7E,13E,15E,17E)-5,9,15,19-tetraethyl-10,20-bis[4-(5-ethyl-4-hydroxy-6-methyloxan-2-yl)-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione (CID 177399053) is (3Z,5Z,7E,13E,15E,17E)-5,9,15,19-tetraethyl-10,20-bis[4-(5-ethyl-4-hydroxy-6-methyloxan-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 (3Z,5Z,7E,13E,15E,17E)-5,9,15,19-tetraethyl-10,20-bis[4-(5-ethyl-4-hydroxy-6-methyloxan-2-yl)-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione?
The canonical SMILES for (3Z,5Z,7E,13E,15E,17E)-5,9,15,19-tetraethyl-10,20-bis[4-(5-ethyl-4-hydroxy-6-methyloxan-2-yl)-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione is CCC1=C/C=C/C(CC)C(C(C)C(O)CC2CC(O)C(CC)C(C)O2)OC(=O)/C=C/C(CC)=C/C=C/C(CC)C(C(C)C(O)CC2CC(O)C(CC)C(C)O2)OC(=O)/C=C\1.
What is the InChIKey of (3Z,5Z,7E,13E,15E,17E)-5,9,15,19-tetraethyl-10,20-bis[4-(5-ethyl-4-hydroxy-6-methyloxan-2-yl)-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione?
The InChIKey is STVLEPUCTJHSNJ-LAZLVTQSSA-N. The full InChI is InChI=1S/C50H80O10/c1-11-35-19-17-21-37(13-3)49(31(7)43(51)27-39-29-45(53)41(15-5)33(9)57-39)60-48(56)26-24-36(12-2)20-18-22-38(14-4)50(59-47(55)25-23-35)32(8)44(52)28-40-30-46(54)42(16-6)34(10)58-40/h17-26,31-34,37-46,49-54H,11-16,27-30H2,1-10H3/b21-17+,22-18+,25-23-,26-24+,35-19-,36-20+.
What are the key properties of (3Z,5Z,7E,13E,15E,17E)-5,9,15,19-tetraethyl-10,20-bis[4-(5-ethyl-4-hydroxy-6-methyloxan-2-yl)-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione?
(3Z,5Z,7E,13E,15E,17E)-5,9,15,19-tetraethyl-10,20-bis[4-(5-ethyl-4-hydroxy-6-methyloxan-2-yl)-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione has a molecular weight of 841.18 g/mol, XLogP of 8.68, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z,7E,13E,15E,17E)-5,9,15,19-tetraethyl-10,20-bis[4-(5-ethyl-4-hydroxy-6-methyloxan-2-yl)-3-hydroxybutan-2-yl]-1,11-dioxacycloicosa-3,5,7,13,15,17-hexaene-2,12-dione is sourced from PubChem (CID 177399053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).