(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(R)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one

C37H60O11 — CID 11411327

IUPAC(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(R)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
SMILESCOC[C@H](O)C[C@H]1O[C@@](O)([C@H](O)[C@@H]2C[C@H](OC)[C@@H](O)CC/C=C(C)/C=C/[C@@H](O)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)O2)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C37H60O11/c1-21-11-10-12-30(40)32(46-9)19-33(35(42)37(44)27(7)34(41)26(6)31(48-37)18-28(38)20-45-8)47-36(43)25(5)17-23(3)15-22(2)16-24(4)29(39)14-13-21/h11,13-17,24,26-35,38-42,44H,10,12,18-20H2,1-9H3/b14-13+,21-11+,22-16+,23-15+,25-17+/t24-,26+,27-,28-,29-,30+,31-,32+,33+,34+,35-,37-/m1/s1
InChIKeyWNXZALIWGCRLDB-HRXBWHDQSA-N
MW680.88 g/mol
LogP3.28
Rot. Bonds7

About (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(R)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one

(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(R)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one (PubChem CID 11411327) has the molecular formula C37H60O11 and a molecular weight of 680.88 g/mol. Its IUPAC name is (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(R)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one.

Molecular Properties

Compound Name(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(R)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
PubChem CID11411327
Molecular FormulaC37H60O11
Molecular Weight680.88 g/mol
Exact Mass680.41
IUPAC Name(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(R)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
SMILESCOC[C@H](O)C[C@H]1O[C@@](O)([C@H](O)[C@@H]2C[C@H](OC)[C@@H](O)CC/C=C(C)/C=C/[C@@H](O)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)O2)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C37H60O11/c1-21-11-10-12-30(40)32(46-9)19-33(35(42)37(44)27(7)34(41)26(6)31(48-37)18-28(38)20-45-8)47-36(43)25(5)17-23(3)15-22(2)16-24(4)29(39)14-13-21/h11,13-17,24,26-35,38-42,44H,10,12,18-20H2,1-9H3/b14-13+,21-11+,22-16+,23-15+,25-17+/t24-,26+,27-,28-,29-,30+,31-,32+,33+,34+,35-,37-/m1/s1
InChIKeyWNXZALIWGCRLDB-HRXBWHDQSA-N
XLogP3.28
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.88
LogP ≤ 53.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(R)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one with MolForge

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Related Compounds

4-[(2R,3S,4S,5S,6S)-2-[[(9S,10R,17S,18S,20S)-20-[(S)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-2-oxo-1-oxacycloicosa-3,5,7,11,13-pentaen-10-yl]oxy]-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy-4-oxobutanoic acid
CID 156580523
4-[2-[[20-[[2,4-dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-2-oxo-1-oxacycloicosa-3,5,7,11,13-pentaen-10-yl]oxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl]oxy-4-oxobutanoic acid
CID 139587988
(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
CID 11272352
(9R,10R,18R,20S)-20-[[(2S,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]methyl]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
CID 162992848
[(2S,4S,5R,8E,10E,12R,13R,14E,16E,18E)-2-[(R)-acetyloxy-[(2R,3R,4S,5S,6R)-4-acetyloxy-6-[(2R)-2-acetyloxy-3-methoxypropyl]-2-hydroxy-3,5-dimethyloxan-2-yl]methyl]-12-[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-1-oxacycloicosa-8,10,14,16,18-pentaen-5-yl] acetate
CID 177436266
(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(R)-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-hydroxymethyl]-17-hydroxy-18-methoxy-10-[(2S,3S,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]oxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
CID 11343959
[(2S,4S,5S,8E,10E,12R,13R,14E,16E,18E)-2-[(R)-acetyloxy-[(2R,3R,4S,5S,6R)-4-acetyloxy-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-acetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-2-hydroxy-3,5-dimethyloxan-2-yl]methyl]-12-[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-1-oxacycloicosa-8,10,14,16,18-pentaen-5-yl] acetate
CID 11105238
21-[2,4-dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17,20-dihydroxy-18-methoxy-3,5,9,13-tetramethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one
CID 163170072
(3E,5E,7R,8R,9E,13E,16S)-16-[(E,2S,7S,8R,9R,10S,11S)-7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-8-hydroxy-3,5,7-trimethyl-1-oxacyclohexadeca-3,5,9,13-tetraen-2-one
CID 163012703
(3E,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 132551685
7-(7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl)-15-hydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one
CID 163115458
(3Z,5E,7R,8S,9R,13Z,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,13-trien-2-one
CID 155817676

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(R)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one?
The IUPAC name of (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(R)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one (CID 11411327) is (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(R)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one.
What is the SMILES notation for (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(R)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one?
The canonical SMILES for (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(R)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one is COC[C@H](O)C[C@H]1O[C@@](O)([C@H](O)[C@@H]2C[C@H](OC)[C@@H](O)CC/C=C(C)/C=C/[C@@H](O)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)O2)[C@H](C)[C@@H](O)[C@H]1C.
What is the InChIKey of (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(R)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one?
The InChIKey is WNXZALIWGCRLDB-HRXBWHDQSA-N. The full InChI is InChI=1S/C37H60O11/c1-21-11-10-12-30(40)32(46-9)19-33(35(42)37(44)27(7)34(41)26(6)31(48-37)18-28(38)20-45-8)47-36(43)25(5)17-23(3)15-22(2)16-24(4)29(39)14-13-21/h11,13-17,24,26-35,38-42,44H,10,12,18-20H2,1-9H3/b14-13+,21-11+,22-16+,23-15+,25-17+/t24-,26+,27-,28-,29-,30+,31-,32+,33+,34+,35-,37-/m1/s1.
What are the key properties of (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(R)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one?
(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(R)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one has a molecular weight of 680.88 g/mol, XLogP of 3.28, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(R)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one is sourced from PubChem (CID 11411327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).