ethyl 2-[(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]acetate

C23H35NO4 — CID 91066736

IUPACethyl 2-[(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]acetate
SMILESCCOC(=O)CC1(O)CC[C@H]2[C@@H]3CCC4N(C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C23H35NO4/c1-5-28-20(26)14-23(27)13-9-17-15-6-7-18-21(2,11-10-19(25)24(18)4)16(15)8-12-22(17,23)3/h10-11,15-18,27H,5-9,12-14H2,1-4H3/t15-,16-,17+,18?,21-,22+,23?/m1/s1
InChIKeyACACBRLUYXKMBJ-RCJBWERMSA-N
MW389.54 g/mol
LogP3.31
Rot. Bonds3

About ethyl 2-[(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]acetate

ethyl 2-[(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]acetate (PubChem CID 91066736) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is ethyl 2-[(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]acetate
PubChem CID91066736
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Nameethyl 2-[(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]acetate
SMILESCCOC(=O)CC1(O)CC[C@H]2[C@@H]3CCC4N(C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C23H35NO4/c1-5-28-20(26)14-23(27)13-9-17-15-6-7-18-21(2,11-10-19(25)24(18)4)16(15)8-12-22(17,23)3/h10-11,15-18,27H,5-9,12-14H2,1-4H3/t15-,16-,17+,18?,21-,22+,23?/m1/s1
InChIKeyACACBRLUYXKMBJ-RCJBWERMSA-N
XLogP3.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(3aS,3bR,9aR,9bR,11aS)-6,9a,11a-trimethyl-1,7-dioxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-2-yl]acetate
CID 69302267
(3aS,3bS,9aR,9bR,11aS)-1-(2,2-dimethylpentanoyl)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 57194066
2-[(1S,3aS,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-hydroxyacetic acid
CID 58772598
1-[(1S,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-ethylurea
CID 69195777
2-methoxyethyl N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]carbamate
CID 59691355
N,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 22953163
(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-(3-methylbutanoyl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 118718208
(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-1-piperidin-4-ylidene-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 91401858
prop-2-ynyl N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]carbamate
CID 59691400
2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]acetyl]amino]-3-hydroxypropanamide
CID 11293371
[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-acetamidomethyl] acetate
CID 67602491
N-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-(4-chlorophenyl)acetamide
CID 67480790

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]acetate?
The IUPAC name of ethyl 2-[(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]acetate (CID 91066736) is ethyl 2-[(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]acetate is CCOC(=O)CC1(O)CC[C@H]2[C@@H]3CCC4N(C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of ethyl 2-[(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]acetate?
The InChIKey is ACACBRLUYXKMBJ-RCJBWERMSA-N. The full InChI is InChI=1S/C23H35NO4/c1-5-28-20(26)14-23(27)13-9-17-15-6-7-18-21(2,11-10-19(25)24(18)4)16(15)8-12-22(17,23)3/h10-11,15-18,27H,5-9,12-14H2,1-4H3/t15-,16-,17+,18?,21-,22+,23?/m1/s1.
What are the key properties of ethyl 2-[(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]acetate?
ethyl 2-[(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]acetate has a molecular weight of 389.54 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]acetate is sourced from PubChem (CID 91066736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).