(2R,3S)-5-acetyl-4-hydroxy-8,8-dimethyl-16-(4-methylphenyl)sulfonyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),4,11(18),12,14-pentaen-6-one

C27H26N2O5S — CID 54732358

IUPAC(2R,3S)-5-acetyl-4-hydroxy-8,8-dimethyl-16-(4-methylphenyl)sulfonyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),4,11(18),12,14-pentaen-6-one
SMILESCC(=O)C1=C(O)[C@@H]2[C@H]3c4cn(S(=O)(=O)c5ccc(C)cc5)c5cccc(c45)CC3C(C)(C)N2C1=O
InChIInChI=1S/C27H26N2O5S/c1-14-8-10-17(11-9-14)35(33,34)28-13-18-22-16(6-5-7-20(22)28)12-19-23(18)24-25(31)21(15(2)30)26(32)29(24)27(19,3)4/h5-11,13,19,23-24,31H,12H2,1-4H3/t19?,23-,24-/m0/s1
InChIKeyIVWXKKAAIGUTLE-SXZQLXHWSA-N
MW490.58 g/mol
LogP3.85
Rot. Bonds3

About (2R,3S)-5-acetyl-4-hydroxy-8,8-dimethyl-16-(4-methylphenyl)sulfonyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),4,11(18),12,14-pentaen-6-one

(2R,3S)-5-acetyl-4-hydroxy-8,8-dimethyl-16-(4-methylphenyl)sulfonyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),4,11(18),12,14-pentaen-6-one (PubChem CID 54732358) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is (2R,3S)-5-acetyl-4-hydroxy-8,8-dimethyl-16-(4-methylphenyl)sulfonyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),4,11(18),12,14-pentaen-6-one.

Molecular Properties

Compound Name(2R,3S)-5-acetyl-4-hydroxy-8,8-dimethyl-16-(4-methylphenyl)sulfonyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),4,11(18),12,14-pentaen-6-one
PubChem CID54732358
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC Name(2R,3S)-5-acetyl-4-hydroxy-8,8-dimethyl-16-(4-methylphenyl)sulfonyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),4,11(18),12,14-pentaen-6-one
SMILESCC(=O)C1=C(O)[C@@H]2[C@H]3c4cn(S(=O)(=O)c5ccc(C)cc5)c5cccc(c45)CC3C(C)(C)N2C1=O
InChIInChI=1S/C27H26N2O5S/c1-14-8-10-17(11-9-14)35(33,34)28-13-18-22-16(6-5-7-20(22)28)12-19-23(18)24-25(31)21(15(2)30)26(32)29(24)27(19,3)4/h5-11,13,19,23-24,31H,12H2,1-4H3/t19?,23-,24-/m0/s1
InChIKeyIVWXKKAAIGUTLE-SXZQLXHWSA-N
XLogP3.85
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2R,3S)-5-acetyl-4-hydroxy-8,8-dimethyl-16-(4-methylphenyl)sulfonyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),4,11(18),12,14-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-acetyl-4-hydroxy-8,8-dimethyl-16-(4-methylphenyl)sulfonyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),4,11(18),12,14-pentaen-6-one?
The IUPAC name of (2R,3S)-5-acetyl-4-hydroxy-8,8-dimethyl-16-(4-methylphenyl)sulfonyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),4,11(18),12,14-pentaen-6-one (CID 54732358) is (2R,3S)-5-acetyl-4-hydroxy-8,8-dimethyl-16-(4-methylphenyl)sulfonyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),4,11(18),12,14-pentaen-6-one.
What is the SMILES notation for (2R,3S)-5-acetyl-4-hydroxy-8,8-dimethyl-16-(4-methylphenyl)sulfonyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),4,11(18),12,14-pentaen-6-one?
The canonical SMILES for (2R,3S)-5-acetyl-4-hydroxy-8,8-dimethyl-16-(4-methylphenyl)sulfonyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),4,11(18),12,14-pentaen-6-one is CC(=O)C1=C(O)[C@@H]2[C@H]3c4cn(S(=O)(=O)c5ccc(C)cc5)c5cccc(c45)CC3C(C)(C)N2C1=O.
What is the InChIKey of (2R,3S)-5-acetyl-4-hydroxy-8,8-dimethyl-16-(4-methylphenyl)sulfonyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),4,11(18),12,14-pentaen-6-one?
The InChIKey is IVWXKKAAIGUTLE-SXZQLXHWSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-14-8-10-17(11-9-14)35(33,34)28-13-18-22-16(6-5-7-20(22)28)12-19-23(18)24-25(31)21(15(2)30)26(32)29(24)27(19,3)4/h5-11,13,19,23-24,31H,12H2,1-4H3/t19?,23-,24-/m0/s1.
What are the key properties of (2R,3S)-5-acetyl-4-hydroxy-8,8-dimethyl-16-(4-methylphenyl)sulfonyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),4,11(18),12,14-pentaen-6-one?
(2R,3S)-5-acetyl-4-hydroxy-8,8-dimethyl-16-(4-methylphenyl)sulfonyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),4,11(18),12,14-pentaen-6-one has a molecular weight of 490.58 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-acetyl-4-hydroxy-8,8-dimethyl-16-(4-methylphenyl)sulfonyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),4,11(18),12,14-pentaen-6-one is sourced from PubChem (CID 54732358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).