1-[(2S,4Z,6S,7S)-7-acetyl-7-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-2,3,6,8-tetrahydroazocin-6-yl]-3,3-dimethylbutan-2-one

C30H39NO5S — CID 122229704

IUPAC1-[(2S,4Z,6S,7S)-7-acetyl-7-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-2,3,6,8-tetrahydroazocin-6-yl]-3,3-dimethylbutan-2-one
SMILESCC(=O)[C@@]1(O)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](CCc2ccccc2)C/C=C\[C@@H]1CC(=O)C(C)(C)C
InChIInChI=1S/C30H39NO5S/c1-22-14-18-27(19-15-22)37(35,36)31-21-30(34,23(2)32)25(20-28(33)29(3,4)5)12-9-13-26(31)17-16-24-10-7-6-8-11-24/h6-12,14-15,18-19,25-26,34H,13,16-17,20-21H2,1-5H3/b12-9-/t25-,26-,30+/m1/s1
InChIKeyOTBZNRCMLJCSCR-XPFXMXSLSA-N
MW525.71 g/mol
LogP4.89
Rot. Bonds8

About 1-[(2S,4Z,6S,7S)-7-acetyl-7-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-2,3,6,8-tetrahydroazocin-6-yl]-3,3-dimethylbutan-2-one

1-[(2S,4Z,6S,7S)-7-acetyl-7-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-2,3,6,8-tetrahydroazocin-6-yl]-3,3-dimethylbutan-2-one (PubChem CID 122229704) has the molecular formula C30H39NO5S and a molecular weight of 525.71 g/mol. Its IUPAC name is 1-[(2S,4Z,6S,7S)-7-acetyl-7-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-2,3,6,8-tetrahydroazocin-6-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[(2S,4Z,6S,7S)-7-acetyl-7-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-2,3,6,8-tetrahydroazocin-6-yl]-3,3-dimethylbutan-2-one
PubChem CID122229704
Molecular FormulaC30H39NO5S
Molecular Weight525.71 g/mol
Exact Mass525.25
IUPAC Name1-[(2S,4Z,6S,7S)-7-acetyl-7-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-2,3,6,8-tetrahydroazocin-6-yl]-3,3-dimethylbutan-2-one
SMILESCC(=O)[C@@]1(O)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](CCc2ccccc2)C/C=C\[C@@H]1CC(=O)C(C)(C)C
InChIInChI=1S/C30H39NO5S/c1-22-14-18-27(19-15-22)37(35,36)31-21-30(34,23(2)32)25(20-28(33)29(3,4)5)12-9-13-26(31)17-16-24-10-7-6-8-11-24/h6-12,14-15,18-19,25-26,34H,13,16-17,20-21H2,1-5H3/b12-9-/t25-,26-,30+/m1/s1
InChIKeyOTBZNRCMLJCSCR-XPFXMXSLSA-N
XLogP4.89
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.71
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4Z,6S,7S)-7-acetyl-7-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-2,3,6,8-tetrahydroazocin-6-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[(2S,4Z,6S,7S)-7-acetyl-7-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-2,3,6,8-tetrahydroazocin-6-yl]-3,3-dimethylbutan-2-one (CID 122229704) is 1-[(2S,4Z,6S,7S)-7-acetyl-7-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-2,3,6,8-tetrahydroazocin-6-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[(2S,4Z,6S,7S)-7-acetyl-7-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-2,3,6,8-tetrahydroazocin-6-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[(2S,4Z,6S,7S)-7-acetyl-7-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-2,3,6,8-tetrahydroazocin-6-yl]-3,3-dimethylbutan-2-one is CC(=O)[C@@]1(O)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H](CCc2ccccc2)C/C=C\[C@@H]1CC(=O)C(C)(C)C.
What is the InChIKey of 1-[(2S,4Z,6S,7S)-7-acetyl-7-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-2,3,6,8-tetrahydroazocin-6-yl]-3,3-dimethylbutan-2-one?
The InChIKey is OTBZNRCMLJCSCR-XPFXMXSLSA-N. The full InChI is InChI=1S/C30H39NO5S/c1-22-14-18-27(19-15-22)37(35,36)31-21-30(34,23(2)32)25(20-28(33)29(3,4)5)12-9-13-26(31)17-16-24-10-7-6-8-11-24/h6-12,14-15,18-19,25-26,34H,13,16-17,20-21H2,1-5H3/b12-9-/t25-,26-,30+/m1/s1.
What are the key properties of 1-[(2S,4Z,6S,7S)-7-acetyl-7-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-2,3,6,8-tetrahydroazocin-6-yl]-3,3-dimethylbutan-2-one?
1-[(2S,4Z,6S,7S)-7-acetyl-7-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-2,3,6,8-tetrahydroazocin-6-yl]-3,3-dimethylbutan-2-one has a molecular weight of 525.71 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4Z,6S,7S)-7-acetyl-7-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)-2,3,6,8-tetrahydroazocin-6-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 122229704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).