(2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-phenylphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one

C38H56O7 — CID 50925487

IUPAC(2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-phenylphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
SMILESC[C@H]1C=C(CCCCCCCC(O)CCCC[C@H](O)COCCOC[C@@H](O)CCCc2ccc(-c3ccccc3)cc2)C(=O)O1
InChIInChI=1S/C38H56O7/c1-30-27-34(38(42)45-30)16-6-3-2-4-9-17-35(39)18-10-11-19-36(40)28-43-25-26-44-29-37(41)20-12-13-31-21-23-33(24-22-31)32-14-7-5-8-15-32/h5,7-8,14-15,21-24,27,30,35-37,39-41H,2-4,6,9-13,16-20,25-26,28-29H2,1H3/t30-,35?,36-,37-/m0/s1
InChIKeyRNFZQDVNXVZRGJ-NCQXBWCDSA-N
MW624.86 g/mol
LogP6.95
Rot. Bonds25

About (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-phenylphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one

(2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-phenylphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one (PubChem CID 50925487) has the molecular formula C38H56O7 and a molecular weight of 624.86 g/mol. Its IUPAC name is (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-phenylphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-phenylphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
PubChem CID50925487
Molecular FormulaC38H56O7
Molecular Weight624.86 g/mol
Exact Mass624.40
IUPAC Name(2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-phenylphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one
SMILESC[C@H]1C=C(CCCCCCCC(O)CCCC[C@H](O)COCCOC[C@@H](O)CCCc2ccc(-c3ccccc3)cc2)C(=O)O1
InChIInChI=1S/C38H56O7/c1-30-27-34(38(42)45-30)16-6-3-2-4-9-17-35(39)18-10-11-19-36(40)28-43-25-26-44-29-37(41)20-12-13-31-21-23-33(24-22-31)32-14-7-5-8-15-32/h5,7-8,14-15,21-24,27,30,35-37,39-41H,2-4,6,9-13,16-20,25-26,28-29H2,1H3/t30-,35?,36-,37-/m0/s1
InChIKeyRNFZQDVNXVZRGJ-NCQXBWCDSA-N
XLogP6.95
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.86
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-phenylphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-phenylphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one (CID 50925487) is (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-phenylphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-phenylphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-phenylphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one is C[C@H]1C=C(CCCCCCCC(O)CCCC[C@H](O)COCCOC[C@@H](O)CCCc2ccc(-c3ccccc3)cc2)C(=O)O1.
What is the InChIKey of (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-phenylphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one?
The InChIKey is RNFZQDVNXVZRGJ-NCQXBWCDSA-N. The full InChI is InChI=1S/C38H56O7/c1-30-27-34(38(42)45-30)16-6-3-2-4-9-17-35(39)18-10-11-19-36(40)28-43-25-26-44-29-37(41)20-12-13-31-21-23-33(24-22-31)32-14-7-5-8-15-32/h5,7-8,14-15,21-24,27,30,35-37,39-41H,2-4,6,9-13,16-20,25-26,28-29H2,1H3/t30-,35?,36-,37-/m0/s1.
What are the key properties of (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-phenylphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-phenylphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one has a molecular weight of 624.86 g/mol, XLogP of 6.95, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(13S)-8,13-dihydroxy-14-[2-[(2S)-2-hydroxy-5-(4-phenylphenyl)pentoxy]ethoxy]tetradecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 50925487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).