4-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-[(2-carboxyacetyl)amino]-4-oxobutanoic acid

C31H43NO7 — CID 59624189

IUPAC4-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-[(2-carboxyacetyl)amino]-4-oxobutanoic acid
SMILESCc1c(C)c2c(c(C)c1OC(=O)C(CC(=O)O)NC(=O)CC(=O)O)C[C@H]1C2(C)CCC2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C31H43NO7/c1-16-17(2)27(39-28(38)20(14-24(34)35)32-23(33)15-25(36)37)18(3)19-13-22-30(6)11-8-10-29(4,5)21(30)9-12-31(22,7)26(16)19/h20-22H,8-15H2,1-7H3,(H,32,33)(H,34,35)(H,36,37)/t20?,21?,22-,30+,31?/m1/s1
InChIKeyIGPGSGWEMFWVCN-DRVUGQHTSA-N
MW541.69 g/mol
LogP5.01
Rot. Bonds7

About 4-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-[(2-carboxyacetyl)amino]-4-oxobutanoic acid

4-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-[(2-carboxyacetyl)amino]-4-oxobutanoic acid (PubChem CID 59624189) has the molecular formula C31H43NO7 and a molecular weight of 541.69 g/mol. Its IUPAC name is 4-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-[(2-carboxyacetyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-[(2-carboxyacetyl)amino]-4-oxobutanoic acid
PubChem CID59624189
Molecular FormulaC31H43NO7
Molecular Weight541.69 g/mol
Exact Mass541.30
IUPAC Name4-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-[(2-carboxyacetyl)amino]-4-oxobutanoic acid
SMILESCc1c(C)c2c(c(C)c1OC(=O)C(CC(=O)O)NC(=O)CC(=O)O)C[C@H]1C2(C)CCC2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C31H43NO7/c1-16-17(2)27(39-28(38)20(14-24(34)35)32-23(33)15-25(36)37)18(3)19-13-22-30(6)11-8-10-29(4,5)21(30)9-12-31(22,7)26(16)19/h20-22H,8-15H2,1-7H3,(H,32,33)(H,34,35)(H,36,37)/t20?,21?,22-,30+,31?/m1/s1
InChIKeyIGPGSGWEMFWVCN-DRVUGQHTSA-N
XLogP5.01
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-[(2-carboxyacetyl)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,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-[(2-carboxyacetyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-[(2-carboxyacetyl)amino]-4-oxobutanoic acid (CID 59624189) is 4-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-[(2-carboxyacetyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-[(2-carboxyacetyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-[(2-carboxyacetyl)amino]-4-oxobutanoic acid is Cc1c(C)c2c(c(C)c1OC(=O)C(CC(=O)O)NC(=O)CC(=O)O)C[C@H]1C2(C)CCC2C(C)(C)CCC[C@@]21C.
What is the InChIKey of 4-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-[(2-carboxyacetyl)amino]-4-oxobutanoic acid?
The InChIKey is IGPGSGWEMFWVCN-DRVUGQHTSA-N. The full InChI is InChI=1S/C31H43NO7/c1-16-17(2)27(39-28(38)20(14-24(34)35)32-23(33)15-25(36)37)18(3)19-13-22-30(6)11-8-10-29(4,5)21(30)9-12-31(22,7)26(16)19/h20-22H,8-15H2,1-7H3,(H,32,33)(H,34,35)(H,36,37)/t20?,21?,22-,30+,31?/m1/s1.
What are the key properties of 4-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-[(2-carboxyacetyl)amino]-4-oxobutanoic acid?
4-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-[(2-carboxyacetyl)amino]-4-oxobutanoic acid has a molecular weight of 541.69 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-[(2-carboxyacetyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 59624189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).