[3-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carbonyl]amino]-2-methylphenyl] hydrogen sulfate

C28H38N2O6S — CID 20599284

IUPAC[3-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carbonyl]amino]-2-methylphenyl] hydrogen sulfate
SMILESCCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)Nc5cccc(OS(=O)(=O)O)c5C)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C28H38N2O6S/c1-5-30-24-12-9-18-19-10-11-21(27(19,3)15-13-20(18)28(24,4)16-14-25(30)31)26(32)29-22-7-6-8-23(17(22)2)36-37(33,34)35/h6-8,14,16,18-21,24H,5,9-13,15H2,1-4H3,(H,29,32)(H,33,34,35)/t18-,19-,20-,21+,24+,27-,28+/m0/s1
InChIKeyNUVZYBBXGQVNBN-VLKUPPSBSA-N
MW530.69 g/mol
LogP4.76
Rot. Bonds5

About [3-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carbonyl]amino]-2-methylphenyl] hydrogen sulfate

[3-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carbonyl]amino]-2-methylphenyl] hydrogen sulfate (PubChem CID 20599284) has the molecular formula C28H38N2O6S and a molecular weight of 530.69 g/mol. Its IUPAC name is [3-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carbonyl]amino]-2-methylphenyl] hydrogen sulfate.

Molecular Properties

Compound Name[3-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carbonyl]amino]-2-methylphenyl] hydrogen sulfate
PubChem CID20599284
Molecular FormulaC28H38N2O6S
Molecular Weight530.69 g/mol
Exact Mass530.25
IUPAC Name[3-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carbonyl]amino]-2-methylphenyl] hydrogen sulfate
SMILESCCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)Nc5cccc(OS(=O)(=O)O)c5C)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C28H38N2O6S/c1-5-30-24-12-9-18-19-10-11-21(27(19,3)15-13-20(18)28(24,4)16-14-25(30)31)26(32)29-22-7-6-8-23(17(22)2)36-37(33,34)35/h6-8,14,16,18-21,24H,5,9-13,15H2,1-4H3,(H,29,32)(H,33,34,35)/t18-,19-,20-,21+,24+,27-,28+/m0/s1
InChIKeyNUVZYBBXGQVNBN-VLKUPPSBSA-N
XLogP4.76
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [3-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carbonyl]amino]-2-methylphenyl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carbonyl]amino]-2-methylphenyl] hydrogen sulfate?
The IUPAC name of [3-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carbonyl]amino]-2-methylphenyl] hydrogen sulfate (CID 20599284) is [3-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carbonyl]amino]-2-methylphenyl] hydrogen sulfate.
What is the SMILES notation for [3-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carbonyl]amino]-2-methylphenyl] hydrogen sulfate?
The canonical SMILES for [3-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carbonyl]amino]-2-methylphenyl] hydrogen sulfate is CCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)Nc5cccc(OS(=O)(=O)O)c5C)CC[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of [3-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carbonyl]amino]-2-methylphenyl] hydrogen sulfate?
The InChIKey is NUVZYBBXGQVNBN-VLKUPPSBSA-N. The full InChI is InChI=1S/C28H38N2O6S/c1-5-30-24-12-9-18-19-10-11-21(27(19,3)15-13-20(18)28(24,4)16-14-25(30)31)26(32)29-22-7-6-8-23(17(22)2)36-37(33,34)35/h6-8,14,16,18-21,24H,5,9-13,15H2,1-4H3,(H,29,32)(H,33,34,35)/t18-,19-,20-,21+,24+,27-,28+/m0/s1.
What are the key properties of [3-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carbonyl]amino]-2-methylphenyl] hydrogen sulfate?
[3-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carbonyl]amino]-2-methylphenyl] hydrogen sulfate has a molecular weight of 530.69 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carbonyl]amino]-2-methylphenyl] hydrogen sulfate is sourced from PubChem (CID 20599284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).