sodium (E,3R,5S)-3,5-dihydroxy-7-[2-phenyl-4-(3-phenylpentan-3-yl)phenyl]hept-6-enoate

C30H33NaO4 — CID 45268278

IUPACsodium (E,3R,5S)-3,5-dihydroxy-7-[2-phenyl-4-(3-phenylpentan-3-yl)phenyl]hept-6-enoate
SMILESCCC(CC)(c1ccccc1)c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccccc2)c1.[Na+]
InChIInChI=1S/C30H34O4.Na/c1-3-30(4-2,24-13-9-6-10-14-24)25-17-15-23(28(19-25)22-11-7-5-8-12-22)16-18-26(31)20-27(32)21-29(33)34;/h5-19,26-27,31-32H,3-4,20-21H2,1-2H3,(H,33,34);/q;+1/p-1/b18-16+;/t26-,27-;/m1./s1
InChIKeyIQCYDIGNIBPFQE-ZTTUPKNVSA-M
MW480.58 g/mol
LogP1.73
Rot. Bonds11

About sodium (E,3R,5S)-3,5-dihydroxy-7-[2-phenyl-4-(3-phenylpentan-3-yl)phenyl]hept-6-enoate

sodium (E,3R,5S)-3,5-dihydroxy-7-[2-phenyl-4-(3-phenylpentan-3-yl)phenyl]hept-6-enoate (PubChem CID 45268278) has the molecular formula C30H33NaO4 and a molecular weight of 480.58 g/mol. Its IUPAC name is sodium (E,3R,5S)-3,5-dihydroxy-7-[2-phenyl-4-(3-phenylpentan-3-yl)phenyl]hept-6-enoate.

Molecular Properties

Compound Namesodium (E,3R,5S)-3,5-dihydroxy-7-[2-phenyl-4-(3-phenylpentan-3-yl)phenyl]hept-6-enoate
PubChem CID45268278
Molecular FormulaC30H33NaO4
Molecular Weight480.58 g/mol
Exact Mass480.23
IUPAC Namesodium (E,3R,5S)-3,5-dihydroxy-7-[2-phenyl-4-(3-phenylpentan-3-yl)phenyl]hept-6-enoate
SMILESCCC(CC)(c1ccccc1)c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccccc2)c1.[Na+]
InChIInChI=1S/C30H34O4.Na/c1-3-30(4-2,24-13-9-6-10-14-24)25-17-15-23(28(19-25)22-11-7-5-8-12-22)16-18-26(31)20-27(32)21-29(33)34;/h5-19,26-27,31-32H,3-4,20-21H2,1-2H3,(H,33,34);/q;+1/p-1/b18-16+;/t26-,27-;/m1./s1
InChIKeyIQCYDIGNIBPFQE-ZTTUPKNVSA-M
XLogP1.73
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium (E,3R,5S)-3,5-dihydroxy-7-[2-phenyl-4-(3-phenylpentan-3-yl)phenyl]hept-6-enoate?
The IUPAC name of sodium (E,3R,5S)-3,5-dihydroxy-7-[2-phenyl-4-(3-phenylpentan-3-yl)phenyl]hept-6-enoate (CID 45268278) is sodium (E,3R,5S)-3,5-dihydroxy-7-[2-phenyl-4-(3-phenylpentan-3-yl)phenyl]hept-6-enoate.
What is the SMILES notation for sodium (E,3R,5S)-3,5-dihydroxy-7-[2-phenyl-4-(3-phenylpentan-3-yl)phenyl]hept-6-enoate?
The canonical SMILES for sodium (E,3R,5S)-3,5-dihydroxy-7-[2-phenyl-4-(3-phenylpentan-3-yl)phenyl]hept-6-enoate is CCC(CC)(c1ccccc1)c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccccc2)c1.[Na+].
What is the InChIKey of sodium (E,3R,5S)-3,5-dihydroxy-7-[2-phenyl-4-(3-phenylpentan-3-yl)phenyl]hept-6-enoate?
The InChIKey is IQCYDIGNIBPFQE-ZTTUPKNVSA-M. The full InChI is InChI=1S/C30H34O4.Na/c1-3-30(4-2,24-13-9-6-10-14-24)25-17-15-23(28(19-25)22-11-7-5-8-12-22)16-18-26(31)20-27(32)21-29(33)34;/h5-19,26-27,31-32H,3-4,20-21H2,1-2H3,(H,33,34);/q;+1/p-1/b18-16+;/t26-,27-;/m1./s1.
What are the key properties of sodium (E,3R,5S)-3,5-dihydroxy-7-[2-phenyl-4-(3-phenylpentan-3-yl)phenyl]hept-6-enoate?
sodium (E,3R,5S)-3,5-dihydroxy-7-[2-phenyl-4-(3-phenylpentan-3-yl)phenyl]hept-6-enoate has a molecular weight of 480.58 g/mol, XLogP of 1.73, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E,3R,5S)-3,5-dihydroxy-7-[2-phenyl-4-(3-phenylpentan-3-yl)phenyl]hept-6-enoate is sourced from PubChem (CID 45268278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).