3-[(E)-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]methyl]benzoic acid

C27H33NO4 — CID 10194881

IUPAC3-[(E)-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]methyl]benzoic acid
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cccc(C(=O)O)c5)C[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C27H33NO4/c1-26-12-10-23(29)28(3)22(26)8-7-19-20(26)9-11-27(2)21(19)15-18(24(27)30)14-16-5-4-6-17(13-16)25(31)32/h4-6,10,12-14,19-22,24,30H,7-9,11,15H2,1-3H3,(H,31,32)/b18-14+/t19-,20+,21+,22-,24+,26-,27+/m1/s1
InChIKeyWTHQMVXLALNUCB-LXYSCXQESA-N
MW435.56 g/mol
LogP4.38
Rot. Bonds2

About 3-[(E)-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]methyl]benzoic acid

3-[(E)-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]methyl]benzoic acid (PubChem CID 10194881) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is 3-[(E)-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]methyl]benzoic acid
PubChem CID10194881
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name3-[(E)-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]methyl]benzoic acid
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cccc(C(=O)O)c5)C[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C27H33NO4/c1-26-12-10-23(29)28(3)22(26)8-7-19-20(26)9-11-27(2)21(19)15-18(24(27)30)14-16-5-4-6-17(13-16)25(31)32/h4-6,10,12-14,19-22,24,30H,7-9,11,15H2,1-3H3,(H,31,32)/b18-14+/t19-,20+,21+,22-,24+,26-,27+/m1/s1
InChIKeyWTHQMVXLALNUCB-LXYSCXQESA-N
XLogP4.38
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(E)-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]methyl]benzoic acid with MolForge

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Related Compounds

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CID 10127169
(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-[(3-fluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 10237827
(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-2-benzylidene-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 10309552
(13S,17S)-17-[di(propan-2-yl)carbamoyl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 44384000
(13S,17S)-17-[di(propan-2-yl)carbamoyl]-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid
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CID 53317287
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CID 53318444
(8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-4-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 53322538
(8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-2,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 53326361
Buxmicrophylline F
CID 45270480

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]methyl]benzoic acid?
The IUPAC name of 3-[(E)-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]methyl]benzoic acid (CID 10194881) is 3-[(E)-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]methyl]benzoic acid.
What is the SMILES notation for 3-[(E)-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]methyl]benzoic acid?
The canonical SMILES for 3-[(E)-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]methyl]benzoic acid is CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cccc(C(=O)O)c5)C[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of 3-[(E)-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]methyl]benzoic acid?
The InChIKey is WTHQMVXLALNUCB-LXYSCXQESA-N. The full InChI is InChI=1S/C27H33NO4/c1-26-12-10-23(29)28(3)22(26)8-7-19-20(26)9-11-27(2)21(19)15-18(24(27)30)14-16-5-4-6-17(13-16)25(31)32/h4-6,10,12-14,19-22,24,30H,7-9,11,15H2,1-3H3,(H,31,32)/b18-14+/t19-,20+,21+,22-,24+,26-,27+/m1/s1.
What are the key properties of 3-[(E)-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]methyl]benzoic acid?
3-[(E)-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]methyl]benzoic acid has a molecular weight of 435.56 g/mol, XLogP of 4.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-ylidene]methyl]benzoic acid is sourced from PubChem (CID 10194881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).