3-[(3R,3aS,5aR,6S,9aR,9bR)-3-(diethylcarbamoyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate

C23H36NO4- — CID 11890886

IUPAC3-[(3R,3aS,5aR,6S,9aR,9bR)-3-(diethylcarbamoyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
SMILESCCN(CC)C(=O)[C@@H]1CC[C@@H]2[C@H]3CCC(=O)[C@@](C)(CCC(=O)[O-])[C@@H]3CC[C@@]21C
InChIInChI=1S/C23H37NO4/c1-5-24(6-2)21(28)18-9-8-16-15-7-10-19(25)23(4,14-12-20(26)27)17(15)11-13-22(16,18)3/h15-18H,5-14H2,1-4H3,(H,26,27)/p-1/t15-,16-,17-,18+,22+,23+/m1/s1
InChIKeyXQLSZYNJAQFXBJ-ZMYDBKAGSA-M
MW390.54 g/mol
LogP2.81
Rot. Bonds6

About 3-[(3R,3aS,5aR,6S,9aR,9bR)-3-(diethylcarbamoyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate

3-[(3R,3aS,5aR,6S,9aR,9bR)-3-(diethylcarbamoyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate (PubChem CID 11890886) has the molecular formula C23H36NO4- and a molecular weight of 390.54 g/mol. Its IUPAC name is 3-[(3R,3aS,5aR,6S,9aR,9bR)-3-(diethylcarbamoyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate.

Molecular Properties

Compound Name3-[(3R,3aS,5aR,6S,9aR,9bR)-3-(diethylcarbamoyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
PubChem CID11890886
Molecular FormulaC23H36NO4-
Molecular Weight390.54 g/mol
Exact Mass390.26
IUPAC Name3-[(3R,3aS,5aR,6S,9aR,9bR)-3-(diethylcarbamoyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
SMILESCCN(CC)C(=O)[C@@H]1CC[C@@H]2[C@H]3CCC(=O)[C@@](C)(CCC(=O)[O-])[C@@H]3CC[C@@]21C
InChIInChI=1S/C23H37NO4/c1-5-24(6-2)21(28)18-9-8-16-15-7-10-19(25)23(4,14-12-20(26)27)17(15)11-13-22(16,18)3/h15-18H,5-14H2,1-4H3,(H,26,27)/p-1/t15-,16-,17-,18+,22+,23+/m1/s1
InChIKeyXQLSZYNJAQFXBJ-ZMYDBKAGSA-M
XLogP2.81
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.54
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(3R,3aS,5aR,6S,9aR,9bR)-3-(diethylcarbamoyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate with MolForge

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Related Compounds

3-[(3S,3aS,5aR,6S,9aR,9bR)-3-(diethylcarbamoyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 11890888
N,N-diethyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 13391386
3-[(3R,3aR,5aR,6R,9aR,9bR)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 11874495
(3aS,3bS,9aR,9bR,11aS)-N,N-diethyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 57178579
2-O-[3-[(3S,3aS,5aS,6R,9aS,9bS)-3-acetyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propyl] 1-O-ethyl oxalate
CID 71151959
(3aS,3bS,9aR,9bR,11aS)-N,N-diethyl-9a,11a-dimethyl-7-oxo-5-propyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
CID 56993034
(3aS,3bS,9aR,9bR,11aS)-N,N-diethyl-5,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
CID 57057102
(4aS,4bS,6aS,7S,10aS,10bS,12aR)-N,N-diethyl-1,4a,6a-trimethyl-2-oxo-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydronaphtho[2,1-f]quinazoline-7-carboxamide
CID 118718219
5-butyl-N,N-diethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
CID 23199054
(3aS,3bS,9aR,9bR,11aS)-N,N-diethyl-6-methoxy-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 57212079
3-[(3aS)-3-benzoyloxy-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 51055596
3-[(4aS,6aS,7R,10aR,10bS)-4a,7-dimethyl-3,8-dioxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid
CID 131876997

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,3aS,5aR,6S,9aR,9bR)-3-(diethylcarbamoyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The IUPAC name of 3-[(3R,3aS,5aR,6S,9aR,9bR)-3-(diethylcarbamoyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate (CID 11890886) is 3-[(3R,3aS,5aR,6S,9aR,9bR)-3-(diethylcarbamoyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate.
What is the SMILES notation for 3-[(3R,3aS,5aR,6S,9aR,9bR)-3-(diethylcarbamoyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The canonical SMILES for 3-[(3R,3aS,5aR,6S,9aR,9bR)-3-(diethylcarbamoyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate is CCN(CC)C(=O)[C@@H]1CC[C@@H]2[C@H]3CCC(=O)[C@@](C)(CCC(=O)[O-])[C@@H]3CC[C@@]21C.
What is the InChIKey of 3-[(3R,3aS,5aR,6S,9aR,9bR)-3-(diethylcarbamoyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The InChIKey is XQLSZYNJAQFXBJ-ZMYDBKAGSA-M. The full InChI is InChI=1S/C23H37NO4/c1-5-24(6-2)21(28)18-9-8-16-15-7-10-19(25)23(4,14-12-20(26)27)17(15)11-13-22(16,18)3/h15-18H,5-14H2,1-4H3,(H,26,27)/p-1/t15-,16-,17-,18+,22+,23+/m1/s1.
What are the key properties of 3-[(3R,3aS,5aR,6S,9aR,9bR)-3-(diethylcarbamoyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
3-[(3R,3aS,5aR,6S,9aR,9bR)-3-(diethylcarbamoyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate has a molecular weight of 390.54 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,3aS,5aR,6S,9aR,9bR)-3-(diethylcarbamoyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate is sourced from PubChem (CID 11890886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).