(2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-8-ethyl-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid

C40H70O8 — CID 86302507

IUPAC(2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-8-ethyl-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid
SMILESCC[C@@H](C[C@@H](C)C[C@H](C)C[C@H](C)C(=O)O)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@H](C)[C@@H](O)CC1CCC(C)(C2CCC(C)([C@@H](C)O)O2)O1
InChIInChI=1S/C40H70O8/c1-11-32(22-27(4)19-26(3)21-30(7)38(45)46)36(44)24-35(43)29(6)20-25(2)13-12-14-28(5)34(42)23-33-15-17-40(10,47-33)37-16-18-39(9,48-37)31(8)41/h12,14,24-34,37,41-43H,11,13,15-23H2,1-10H3,(H,45,46)/b14-12+,35-24-/t25-,26+,27+,28+,29-,30+,31-,32+,33?,34+,37?,39?,40?/m1/s1
InChIKeyYHLSUHMNJIULEP-RPTXKLCMSA-N
MW678.99 g/mol
LogP8.44
Rot. Bonds21

About (2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-8-ethyl-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid

(2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-8-ethyl-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid (PubChem CID 86302507) has the molecular formula C40H70O8 and a molecular weight of 678.99 g/mol. Its IUPAC name is (2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-8-ethyl-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid.

Molecular Properties

Compound Name(2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-8-ethyl-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid
PubChem CID86302507
Molecular FormulaC40H70O8
Molecular Weight678.99 g/mol
Exact Mass678.51
IUPAC Name(2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-8-ethyl-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid
SMILESCC[C@@H](C[C@@H](C)C[C@H](C)C[C@H](C)C(=O)O)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@H](C)[C@@H](O)CC1CCC(C)(C2CCC(C)([C@@H](C)O)O2)O1
InChIInChI=1S/C40H70O8/c1-11-32(22-27(4)19-26(3)21-30(7)38(45)46)36(44)24-35(43)29(6)20-25(2)13-12-14-28(5)34(42)23-33-15-17-40(10,47-33)37-16-18-39(9,48-37)31(8)41/h12,14,24-34,37,41-43H,11,13,15-23H2,1-10H3,(H,45,46)/b14-12+,35-24-/t25-,26+,27+,28+,29-,30+,31-,32+,33?,34+,37?,39?,40?/m1/s1
InChIKeyYHLSUHMNJIULEP-RPTXKLCMSA-N
XLogP8.44
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.99
LogP ≤ 58.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-8-ethyl-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-8-ethyl-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid?
The IUPAC name of (2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-8-ethyl-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid (CID 86302507) is (2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-8-ethyl-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid.
What is the SMILES notation for (2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-8-ethyl-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid?
The canonical SMILES for (2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-8-ethyl-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid is CC[C@@H](C[C@@H](C)C[C@H](C)C[C@H](C)C(=O)O)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@H](C)[C@@H](O)CC1CCC(C)(C2CCC(C)([C@@H](C)O)O2)O1.
What is the InChIKey of (2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-8-ethyl-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid?
The InChIKey is YHLSUHMNJIULEP-RPTXKLCMSA-N. The full InChI is InChI=1S/C40H70O8/c1-11-32(22-27(4)19-26(3)21-30(7)38(45)46)36(44)24-35(43)29(6)20-25(2)13-12-14-28(5)34(42)23-33-15-17-40(10,47-33)37-16-18-39(9,48-37)31(8)41/h12,14,24-34,37,41-43H,11,13,15-23H2,1-10H3,(H,45,46)/b14-12+,35-24-/t25-,26+,27+,28+,29-,30+,31-,32+,33?,34+,37?,39?,40?/m1/s1.
What are the key properties of (2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-8-ethyl-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid?
(2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-8-ethyl-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid has a molecular weight of 678.99 g/mol, XLogP of 8.44, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-8-ethyl-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,12,14,18-hexamethyl-9-oxoicosa-10,16-dienoic acid is sourced from PubChem (CID 86302507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).