[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-aminobutanoate

C26H39NO2 — CID 89007052

IUPAC[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-aminobutanoate
SMILESCCC(N)C(=O)Oc1cc(C)c2c(c1)C[C@H]1C2(C)CCC2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C26H39NO2/c1-7-19(27)23(28)29-18-13-16(2)22-17(14-18)15-21-25(5)11-8-10-24(3,4)20(25)9-12-26(21,22)6/h13-14,19-21H,7-12,15,27H2,1-6H3/t19?,20?,21-,25+,26?/m1/s1
InChIKeySYNMSCWEEHHWPY-KFNIWJMWSA-N
MW397.60 g/mol
LogP5.69
Rot. Bonds3

About [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-aminobutanoate

[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-aminobutanoate (PubChem CID 89007052) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-aminobutanoate.

Molecular Properties

Compound Name[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-aminobutanoate
PubChem CID89007052
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC Name[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-aminobutanoate
SMILESCCC(N)C(=O)Oc1cc(C)c2c(c1)C[C@H]1C2(C)CCC2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C26H39NO2/c1-7-19(27)23(28)29-18-13-16(2)22-17(14-18)15-21-25(5)11-8-10-24(3,4)20(25)9-12-26(21,22)6/h13-14,19-21H,7-12,15,27H2,1-6H3/t19?,20?,21-,25+,26?/m1/s1
InChIKeySYNMSCWEEHHWPY-KFNIWJMWSA-N
XLogP5.69
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-aminobutanoate with MolForge

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Related Compounds

4-[[(6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-amino-4-oxobutanoic acid
CID 58482760
4-[[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-amino-4-oxobutanoic acid
CID 59624205
[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2,5-diamino-5-oxopentanoate
CID 59624154
[(6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 24954012
CID 59624219
CID 59624219
[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 3-methoxypropanoate
CID 59624202
[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-methylphosphanylsulfanylacetate
CID 143597194
(6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene
CID 58482776
(4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl) 2-(2-hydroxyethylsulfanyl)acetate
CID 143597213
5-[[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid
CID 59624231
[(6aS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-(2-hydroxyethylsulfanyl)acetate;ethane;3-ethoxybutan-1-ol
CID 143597238
[(4aS,6aR,11aS,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]acetate
CID 59624277

Frequently Asked Questions

What is the IUPAC name of [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-aminobutanoate?
The IUPAC name of [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-aminobutanoate (CID 89007052) is [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-aminobutanoate.
What is the SMILES notation for [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-aminobutanoate?
The canonical SMILES for [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-aminobutanoate is CCC(N)C(=O)Oc1cc(C)c2c(c1)C[C@H]1C2(C)CCC2C(C)(C)CCC[C@@]21C.
What is the InChIKey of [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-aminobutanoate?
The InChIKey is SYNMSCWEEHHWPY-KFNIWJMWSA-N. The full InChI is InChI=1S/C26H39NO2/c1-7-19(27)23(28)29-18-13-16(2)22-17(14-18)15-21-25(5)11-8-10-24(3,4)20(25)9-12-26(21,22)6/h13-14,19-21H,7-12,15,27H2,1-6H3/t19?,20?,21-,25+,26?/m1/s1.
What are the key properties of [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-aminobutanoate?
[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-aminobutanoate has a molecular weight of 397.60 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-aminobutanoate is sourced from PubChem (CID 89007052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).