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

C34H50F3NO4 — CID 123646270

IUPAC[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(2,2,2-trifluoroethylcarbamoyl)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CCC4=C5C(C(C)C)C(=O)C[C@]5(C(=O)NCC(F)(F)F)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C34H50F3NO4/c1-19(2)26-22(40)17-33(28(41)38-18-34(35,36)37)16-15-31(7)21(27(26)33)9-10-24-30(6)13-12-25(42-20(3)39)29(4,5)23(30)11-14-32(24,31)8/h19,23-26H,9-18H2,1-8H3,(H,38,41)/t23-,24+,25-,26?,30-,31+,32+,33+/m0/s1
InChIKeyRNRUKRDTPQIBEZ-DOUPLLEASA-N
MW593.77 g/mol
LogP7.58
Rot. Bonds4

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

[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(2,2,2-trifluoroethylcarbamoyl)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate (PubChem CID 123646270) has the molecular formula C34H50F3NO4 and a molecular weight of 593.77 g/mol. Its IUPAC name is [(3aR,5aS,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(2,2,2-trifluoroethylcarbamoyl)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate.

Molecular Properties

Compound Name[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(2,2,2-trifluoroethylcarbamoyl)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
PubChem CID123646270
Molecular FormulaC34H50F3NO4
Molecular Weight593.77 g/mol
Exact Mass593.37
IUPAC Name[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(2,2,2-trifluoroethylcarbamoyl)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CCC4=C5C(C(C)C)C(=O)C[C@]5(C(=O)NCC(F)(F)F)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C34H50F3NO4/c1-19(2)26-22(40)17-33(28(41)38-18-34(35,36)37)16-15-31(7)21(27(26)33)9-10-24-30(6)13-12-25(42-20(3)39)29(4,5)23(30)11-14-32(24,31)8/h19,23-26H,9-18H2,1-8H3,(H,38,41)/t23-,24+,25-,26?,30-,31+,32+,33+/m0/s1
InChIKeyRNRUKRDTPQIBEZ-DOUPLLEASA-N
XLogP7.58
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[(3aR,5aS,5bR,9S,11aR)-3a-[(4-fluorophenyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
CID 123467332
[(3aR,5aS,5bR,9S,11aR)-3a-[tert-butyl(methyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
CID 123746089
[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-3a-(4,4-difluoropiperidine-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
CID 123628936
tert-butyl 8-[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 123840078
[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[[(3R)-1-methylpyrrolidin-3-yl]oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
CID 123357097
4-[[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 123228507
4-[[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-3a-(3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 123999257
4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(oxane-4-carbonylamino)-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 123797039
4-[[(3aR,5aS,5bR,9S,11aR)-3a-[(1-acetylpiperidin-4-yl)carbamoylamino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 123439325
4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyrimidin-2-ylmethylcarbamoylamino)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 123396421
[(3S,4aS,6aR,6bS,8aR,11R,12S,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 163016957
4-[[(3aR,5aS,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(pyridin-4-ylmethylcarbamoylamino)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 123492059

Frequently Asked Questions

What is the IUPAC name of [(3aR,5aS,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(2,2,2-trifluoroethylcarbamoyl)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate?
The IUPAC name of [(3aR,5aS,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(2,2,2-trifluoroethylcarbamoyl)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate (CID 123646270) is [(3aR,5aS,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(2,2,2-trifluoroethylcarbamoyl)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate.
What is the SMILES notation for [(3aR,5aS,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(2,2,2-trifluoroethylcarbamoyl)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate?
The canonical SMILES for [(3aR,5aS,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(2,2,2-trifluoroethylcarbamoyl)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CCC4=C5C(C(C)C)C(=O)C[C@]5(C(=O)NCC(F)(F)F)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of [(3aR,5aS,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(2,2,2-trifluoroethylcarbamoyl)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate?
The InChIKey is RNRUKRDTPQIBEZ-DOUPLLEASA-N. The full InChI is InChI=1S/C34H50F3NO4/c1-19(2)26-22(40)17-33(28(41)38-18-34(35,36)37)16-15-31(7)21(27(26)33)9-10-24-30(6)13-12-25(42-20(3)39)29(4,5)23(30)11-14-32(24,31)8/h19,23-26H,9-18H2,1-8H3,(H,38,41)/t23-,24+,25-,26?,30-,31+,32+,33+/m0/s1.
What are the key properties of [(3aR,5aS,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(2,2,2-trifluoroethylcarbamoyl)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate?
[(3aR,5aS,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(2,2,2-trifluoroethylcarbamoyl)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate has a molecular weight of 593.77 g/mol, XLogP of 7.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5aS,5bR,7aR,9S,11aR,11bR)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-(2,2,2-trifluoroethylcarbamoyl)-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate is sourced from PubChem (CID 123646270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).