(E,3R,5S)-3,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid

C26H35NO6 — CID 135514466

IUPAC(E,3R,5S)-3,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid
SMILESCOCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(O)cc1
InChIInChI=1S/C26H35NO6/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(28)9-7-17)22(14-33-5)26(27-25)16(3)4/h6-11,15-16,19-20,28-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1
InChIKeyIXSNFSKQWPUWPI-ANMDKAQQSA-N
MW457.57 g/mol
LogP4.45
Rot. Bonds11

About (E,3R,5S)-3,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid

(E,3R,5S)-3,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid (PubChem CID 135514466) has the molecular formula C26H35NO6 and a molecular weight of 457.57 g/mol. Its IUPAC name is (E,3R,5S)-3,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid.

Molecular Properties

Compound Name(E,3R,5S)-3,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid
PubChem CID135514466
Molecular FormulaC26H35NO6
Molecular Weight457.57 g/mol
Exact Mass457.25
IUPAC Name(E,3R,5S)-3,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid
SMILESCOCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(O)cc1
InChIInChI=1S/C26H35NO6/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(28)9-7-17)22(14-33-5)26(27-25)16(3)4/h6-11,15-16,19-20,28-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1
InChIKeyIXSNFSKQWPUWPI-ANMDKAQQSA-N
XLogP4.45
TPSA120.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Cerivastatin
CID 446156
Cerivastatin Sodium
CID 23663992
Cerivastatin(1-)
CID 16760227
2-(3-Hydroxymethyl-2,6-diisopropyl-5-pentyl-pyridin-4-yl)-phenol
CID 135819135
2-[3-(1-Hydroxy-ethyl)-2,6-diisopropyl-5-propyl-pyridin-4-yl]-phenol
CID 135819149
(E)-4-Hydroxy-6-{2-[2-isopropyl-4-(4-methoxy-phenyl)-6-phenyl-pyridin-3-yl]-vinyl}-tetrahydro-pyran-2-one
CID 73355938
(E)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 91981504
4-Hydroxy-6-{2-[2-(4-hydroxy-phenyl)-5-methyl-pyrrol-1-yl]-ethyl}-tetrahydro-pyran-2-one
CID 44335903
4-Hydroxy-6-{2-[2-(4-methoxy-phenyl)-5-methyl-pyrrol-1-yl]-ethyl}-tetrahydro-pyran-2-one
CID 13785446
[4-(4-Methoxyphenyl)-5-pentyl-2,6-di(propan-2-yl)-3-pyridinyl]methanol
CID 22005303
2,6-Diisopropyl-3-hydroxymethyl-4-(4-hydroxyphenyl)-5-pentylpyridine
CID 135819145
(E)-7-[4-(4-fluorophenyl)-6-(1-hydroxypropan-2-yl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 17774619

Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-3,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid?
The IUPAC name of (E,3R,5S)-3,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid (CID 135514466) is (E,3R,5S)-3,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid.
What is the SMILES notation for (E,3R,5S)-3,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid?
The canonical SMILES for (E,3R,5S)-3,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid is COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(O)cc1.
What is the InChIKey of (E,3R,5S)-3,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid?
The InChIKey is IXSNFSKQWPUWPI-ANMDKAQQSA-N. The full InChI is InChI=1S/C26H35NO6/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(28)9-7-17)22(14-33-5)26(27-25)16(3)4/h6-11,15-16,19-20,28-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1.
What are the key properties of (E,3R,5S)-3,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid?
(E,3R,5S)-3,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid has a molecular weight of 457.57 g/mol, XLogP of 4.45, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-3,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid is sourced from PubChem (CID 135514466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).