4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-(4-fluoroanilino)-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C43H58FNO7 — CID 53357931

IUPAC4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-(4-fluoroanilino)-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)C(=O)Nc2ccc(F)cc2)CC1=O
InChIInChI=1S/C43H58FNO7/c1-24(2)33-28(46)22-43(35(48)36(49)45-26-12-10-25(44)11-13-26)21-20-41(8)27(34(33)43)14-15-30-40(7)18-17-31(52-32(47)23-38(3,4)37(50)51)39(5,6)29(40)16-19-42(30,41)9/h10-13,24,27,29-31H,14-23H2,1-9H3,(H,45,49)(H,50,51)/t27-,29+,30-,31+,40+,41-,42-,43-/m1/s1
InChIKeyKJMAVPQUYCFAHL-GCWYNAKJSA-N
MW719.94 g/mol
LogP8.73
Rot. Bonds8

About 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-(4-fluoroanilino)-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-(4-fluoroanilino)-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 53357931) has the molecular formula C43H58FNO7 and a molecular weight of 719.94 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-(4-fluoroanilino)-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-(4-fluoroanilino)-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID53357931
Molecular FormulaC43H58FNO7
Molecular Weight719.94 g/mol
Exact Mass719.42
IUPAC Name4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-(4-fluoroanilino)-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)C(=O)Nc2ccc(F)cc2)CC1=O
InChIInChI=1S/C43H58FNO7/c1-24(2)33-28(46)22-43(35(48)36(49)45-26-12-10-25(44)11-13-26)21-20-41(8)27(34(33)43)14-15-30-40(7)18-17-31(52-32(47)23-38(3,4)37(50)51)39(5,6)29(40)16-19-42(30,41)9/h10-13,24,27,29-31H,14-23H2,1-9H3,(H,45,49)(H,50,51)/t27-,29+,30-,31+,40+,41-,42-,43-/m1/s1
InChIKeyKJMAVPQUYCFAHL-GCWYNAKJSA-N
XLogP8.73
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.94
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-(4-fluoroanilino)-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-(4-fluoroanilino)-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-(4-fluoroanilino)-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 53357931) is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-(4-fluoroanilino)-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-(4-fluoroanilino)-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-(4-fluoroanilino)-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)C(=O)Nc2ccc(F)cc2)CC1=O.
What is the InChIKey of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-(4-fluoroanilino)-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is KJMAVPQUYCFAHL-GCWYNAKJSA-N. The full InChI is InChI=1S/C43H58FNO7/c1-24(2)33-28(46)22-43(35(48)36(49)45-26-12-10-25(44)11-13-26)21-20-41(8)27(34(33)43)14-15-30-40(7)18-17-31(52-32(47)23-38(3,4)37(50)51)39(5,6)29(40)16-19-42(30,41)9/h10-13,24,27,29-31H,14-23H2,1-9H3,(H,45,49)(H,50,51)/t27-,29+,30-,31+,40+,41-,42-,43-/m1/s1.
What are the key properties of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-(4-fluoroanilino)-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?
4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-(4-fluoroanilino)-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 719.94 g/mol, XLogP of 8.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-(4-fluoroanilino)-2-oxoacetyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 53357931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).