(5S,7S)-5-hydroxy-7-(2-hydroxyethyl)-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-phenyldodecan-3-one

C38H46O6 — CID 162826866

About (5S,7S)-5-hydroxy-7-(2-hydroxyethyl)-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-phenyldodecan-3-one

(5S,7S)-5-hydroxy-7-(2-hydroxyethyl)-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-phenyldodecan-3-one (PubChem CID 162826866) has the molecular formula C38H46O6 and a molecular weight of 598.78 g/mol. Its IUPAC name is (5S,7S)-5-hydroxy-7-(2-hydroxyethyl)-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-phenyldodecan-3-one.

Molecular Properties

• Compound Name: (5S,7S)-5-hydroxy-7-(2-hydroxyethyl)-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-phenyldodecan-3-one
• PubChem CID: 162826866
• Molecular Formula: C38H46O6
• Molecular Weight: 598.78 g/mol
• Exact Mass: 598.33
• IUPAC Name: (5S,7S)-5-hydroxy-7-(2-hydroxyethyl)-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-phenyldodecan-3-one
• SMILES: COc1ccc(CCC(=O)C[C@@H](O)CC(CCO)CCCCCc2ccccc2)cc1OCc1ccc2cc(O)ccc2c1
• InChI: InChI=1S/C38H46O6/c1-43-37-19-14-30(24-38(37)44-27-31-12-15-33-25-34(40)18-16-32(33)22-31)13-17-35(41)26-36(42)23-29(20-21-39)11-7-3-6-10-28-8-4-2-5-9-28/h2,4-5,8-9,12,14-16,18-19,22,24-25,29,36,39-40,42H,3,6-7,10-11,13,17,20-21,23,26-27H2,1H3/t29?,36-/m0/s1
• InChIKey: JOQMAMXOBBXTGJ-RDFKHQOOSA-N
• XLogP: 7.58
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.78
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-hydroxy-7-(2-hydroxyethyl)-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-phenyldodecan-3-one?

The IUPAC name of (5S,7S)-5-hydroxy-7-(2-hydroxyethyl)-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-phenyldodecan-3-one (CID 162826866) is (5S,7S)-5-hydroxy-7-(2-hydroxyethyl)-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-phenyldodecan-3-one.

What is the SMILES notation for (5S,7S)-5-hydroxy-7-(2-hydroxyethyl)-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-phenyldodecan-3-one?

The canonical SMILES for (5S,7S)-5-hydroxy-7-(2-hydroxyethyl)-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-phenyldodecan-3-one is COc1ccc(CCC(=O)C[C@@H](O)CC(CCO)CCCCCc2ccccc2)cc1OCc1ccc2cc(O)ccc2c1.

What is the InChIKey of (5S,7S)-5-hydroxy-7-(2-hydroxyethyl)-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-phenyldodecan-3-one?

The InChIKey is JOQMAMXOBBXTGJ-RDFKHQOOSA-N. The full InChI is InChI=1S/C38H46O6/c1-43-37-19-14-30(24-38(37)44-27-31-12-15-33-25-34(40)18-16-32(33)22-31)13-17-35(41)26-36(42)23-29(20-21-39)11-7-3-6-10-28-8-4-2-5-9-28/h2,4-5,8-9,12,14-16,18-19,22,24-25,29,36,39-40,42H,3,6-7,10-11,13,17,20-21,23,26-27H2,1H3/t29?,36-/m0/s1.

What are the key properties of (5S,7S)-5-hydroxy-7-(2-hydroxyethyl)-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-phenyldodecan-3-one?

(5S,7S)-5-hydroxy-7-(2-hydroxyethyl)-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-phenyldodecan-3-one has a molecular weight of 598.78 g/mol, XLogP of 7.58, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7S)-5-hydroxy-7-(2-hydroxyethyl)-1-[3-[(6-hydroxynaphthalen-2-yl)methoxy]-4-methoxyphenyl]-12-phenyldodecan-3-one is sourced from PubChem (CID 162826866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).