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

C26H37NO4 — CID 59624205

IUPAC4-[[(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
SMILESCc1cc(OC(=O)C(N)CC(=O)O)cc2c1C1(C)CCC3C(C)(C)CCC[C@]3(C)[C@H]1C2
InChIInChI=1S/C26H37NO4/c1-15-11-17(31-23(30)18(27)14-21(28)29)12-16-13-20-25(4)9-6-8-24(2,3)19(25)7-10-26(20,5)22(15)16/h11-12,18-20H,6-10,13-14,27H2,1-5H3,(H,28,29)/t18?,19?,20-,25+,26?/m1/s1
InChIKeyWDJXZTULYMZESR-KRBHWGTRSA-N
MW427.59 g/mol
LogP4.76
Rot. Bonds4

About 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

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 (PubChem CID 59624205) has the molecular formula C26H37NO4 and a molecular weight of 427.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID59624205
Molecular FormulaC26H37NO4
Molecular Weight427.59 g/mol
Exact Mass427.27
IUPAC Name4-[[(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
SMILESCc1cc(OC(=O)C(N)CC(=O)O)cc2c1C1(C)CCC3C(C)(C)CCC[C@]3(C)[C@H]1C2
InChIInChI=1S/C26H37NO4/c1-15-11-17(31-23(30)18(27)14-21(28)29)12-16-13-20-25(4)9-6-8-24(2,3)19(25)7-10-26(20,5)22(15)16/h11-12,18-20H,6-10,13-14,27H2,1-5H3,(H,28,29)/t18?,19?,20-,25+,26?/m1/s1
InChIKeyWDJXZTULYMZESR-KRBHWGTRSA-N
XLogP4.76
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(OC(=O)C(N)CC(=O)O)cc2c1C1(C)CCC3C(C)(C)CCC[C@]3(C)[C@H]1C2.
What is the InChIKey of 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?
The InChIKey is WDJXZTULYMZESR-KRBHWGTRSA-N. The full InChI is InChI=1S/C26H37NO4/c1-15-11-17(31-23(30)18(27)14-21(28)29)12-16-13-20-25(4)9-6-8-24(2,3)19(25)7-10-26(20,5)22(15)16/h11-12,18-20H,6-10,13-14,27H2,1-5H3,(H,28,29)/t18?,19?,20-,25+,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 427.59 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59624205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).