(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

C60H96O18 — CID 177496555

IUPAC(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
SMILESCC[C@@H]1[C@@H](C)O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C(C)=C/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(O)C[C@@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](CC)[C@@H](C)O3)OC(=O)/C=C/C(C)=C/C=C/[C@@H]2C)C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1
InChIInChI=1S/C60H96O18/c1-15-43-39(11)77-59(69,29-47(43)73-51-27-45(61)55(67)41(13)71-51)37(9)53(65)35(7)57-33(5)21-17-19-31(3)24-26-50(64)76-58(34(6)22-18-20-32(4)23-25-49(63)75-57)36(8)54(66)38(10)60(70)30-48(44(16-2)40(12)78-60)74-52-28-46(62)56(68)42(14)72-52/h17-26,33-48,51-58,61-62,65-70H,15-16,27-30H2,1-14H3/b21-17+,22-18+,25-23+,26-24+,31-19+,32-20+/t33-,34-,35-,36-,37-,38-,39+,40+,41-,42-,43+,44+,45-,46-,47+,48+,51-,52-,53+,54+,55+,56+,57-,58-,59+,60+/m0/s1
InChIKeyITMMKVULXRHXDF-MMBJOZPGSA-N
MW1105.41 g/mol
LogP6.01
Rot. Bonds14

About (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

(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 (PubChem CID 177496555) has the molecular formula C60H96O18 and a molecular weight of 1105.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177496555
Molecular FormulaC60H96O18
Molecular Weight1105.41 g/mol
Exact Mass1104.66
IUPAC Name(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
SMILESCC[C@@H]1[C@@H](C)O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C(C)=C/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(O)C[C@@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](CC)[C@@H](C)O3)OC(=O)/C=C/C(C)=C/C=C/[C@@H]2C)C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1
InChIInChI=1S/C60H96O18/c1-15-43-39(11)77-59(69,29-47(43)73-51-27-45(61)55(67)41(13)71-51)37(9)53(65)35(7)57-33(5)21-17-19-31(3)24-26-50(64)76-58(34(6)22-18-20-32(4)23-25-49(63)75-57)36(8)54(66)38(10)60(70)30-48(44(16-2)40(12)78-60)74-52-28-46(62)56(68)42(14)72-52/h17-26,33-48,51-58,61-62,65-70H,15-16,27-30H2,1-14H3/b21-17+,22-18+,25-23+,26-24+,31-19+,32-20+/t33-,34-,35-,36-,37-,38-,39+,40+,41-,42-,43+,44+,45-,46-,47+,48+,51-,52-,53+,54+,55+,56+,57-,58-,59+,60+/m0/s1
InChIKeyITMMKVULXRHXDF-MMBJOZPGSA-N
XLogP6.01
TPSA269.82 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001105.41
LogP ≤ 56.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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,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
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)-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
(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
(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
(3Z,5E,7R,8S,10R,11R,13E,15E,17S,18R)-18-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-8,10-dihydroxy-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
CID 174246578
(5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-18-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3-hydroxypentan-2-yl]-8,10-dihydroxy-3,17-dimethoxy-5,7,9,11,13-pentamethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
CID 173003061

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1[C@@H](C)O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C(C)=C/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(O)C[C@@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](CC)[C@@H](C)O3)OC(=O)/C=C/C(C)=C/C=C/[C@@H]2C)C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1.
What is the InChIKey of (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?
The InChIKey is ITMMKVULXRHXDF-MMBJOZPGSA-N. The full InChI is InChI=1S/C60H96O18/c1-15-43-39(11)77-59(69,29-47(43)73-51-27-45(61)55(67)41(13)71-51)37(9)53(65)35(7)57-33(5)21-17-19-31(3)24-26-50(64)76-58(34(6)22-18-20-32(4)23-25-49(63)75-57)36(8)54(66)38(10)60(70)30-48(44(16-2)40(12)78-60)74-52-28-46(62)56(68)42(14)72-52/h17-26,33-48,51-58,61-62,65-70H,15-16,27-30H2,1-14H3/b21-17+,22-18+,25-23+,26-24+,31-19+,32-20+/t33-,34-,35-,36-,37-,38-,39+,40+,41-,42-,43+,44+,45-,46-,47+,48+,51-,52-,53+,54+,55+,56+,57-,58-,59+,60+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1105.41 g/mol, XLogP of 6.01, 14 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177496555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).