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

C39H68O8 — CID 86302506

IUPAC(2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid
SMILESC[C@H](C/C=C/[C@H](C)[C@@H](O)CC1CCC(C)(C2CCC(C)([C@@H](C)O)O2)O1)C[C@@H](C)/C(O)=C/C(=O)[C@@H](C)C[C@@H](C)C[C@H](C)C[C@H](C)C(=O)O
InChIInChI=1S/C39H68O8/c1-24(19-28(5)34(42)23-35(43)29(6)20-25(2)18-26(3)21-30(7)37(44)45)12-11-13-27(4)33(41)22-32-14-16-39(10,46-32)36-15-17-38(9,47-36)31(8)40/h11,13,23-33,36,40-42H,12,14-22H2,1-10H3,(H,44,45)/b13-11+,34-23-/t24-,25+,26+,27+,28-,29+,30+,31-,32?,33+,36?,38?,39?/m1/s1
InChIKeyQYNFKUAGTMNTQY-SJXNWHJHSA-N
MW664.97 g/mol
LogP8.05
Rot. Bonds20

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

(2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid (PubChem CID 86302506) has the molecular formula C39H68O8 and a molecular weight of 664.97 g/mol. Its IUPAC name is (2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid.

Molecular Properties

Compound Name(2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid
PubChem CID86302506
Molecular FormulaC39H68O8
Molecular Weight664.97 g/mol
Exact Mass664.49
IUPAC Name(2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid
SMILESC[C@H](C/C=C/[C@H](C)[C@@H](O)CC1CCC(C)(C2CCC(C)([C@@H](C)O)O2)O1)C[C@@H](C)/C(O)=C/C(=O)[C@@H](C)C[C@@H](C)C[C@H](C)C[C@H](C)C(=O)O
InChIInChI=1S/C39H68O8/c1-24(19-28(5)34(42)23-35(43)29(6)20-25(2)18-26(3)21-30(7)37(44)45)12-11-13-27(4)33(41)22-32-14-16-39(10,46-32)36-15-17-38(9,47-36)31(8)40/h11,13,23-33,36,40-42H,12,14-22H2,1-10H3,(H,44,45)/b13-11+,34-23-/t24-,25+,26+,27+,28-,29+,30+,31-,32?,33+,36?,38?,39?/m1/s1
InChIKeyQYNFKUAGTMNTQY-SJXNWHJHSA-N
XLogP8.05
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.97
LogP ≤ 58.05
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid?
The IUPAC name of (2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid (CID 86302506) is (2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid.
What is the SMILES notation for (2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid?
The canonical SMILES for (2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid is C[C@H](C/C=C/[C@H](C)[C@@H](O)CC1CCC(C)(C2CCC(C)([C@@H](C)O)O2)O1)C[C@@H](C)/C(O)=C/C(=O)[C@@H](C)C[C@@H](C)C[C@H](C)C[C@H](C)C(=O)O.
What is the InChIKey of (2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid?
The InChIKey is QYNFKUAGTMNTQY-SJXNWHJHSA-N. The full InChI is InChI=1S/C39H68O8/c1-24(19-28(5)34(42)23-35(43)29(6)20-25(2)18-26(3)21-30(7)37(44)45)12-11-13-27(4)33(41)22-32-14-16-39(10,46-32)36-15-17-38(9,47-36)31(8)40/h11,13,23-33,36,40-42H,12,14-22H2,1-10H3,(H,44,45)/b13-11+,34-23-/t24-,25+,26+,27+,28-,29+,30+,31-,32?,33+,36?,38?,39?/m1/s1.
What are the key properties of (2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid?
(2S,4S,6S,8S,10Z,12R,14R,16E,18S,19S)-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid has a molecular weight of 664.97 g/mol, XLogP of 8.05, 20 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)-11,19-dihydroxy-20-[5-[5-[(1R)-1-hydroxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid is sourced from PubChem (CID 86302506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).