[(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

C37H55F2NO4 — CID 123628936

IUPAC[(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
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CCC4=C5C(C(C)C)C(=O)C[C@]5(C(=O)N5CCC(F)(F)CC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C37H55F2NO4/c1-22(2)29-25(42)21-36(31(43)40-19-17-37(38,39)18-20-40)16-15-34(7)24(30(29)36)9-10-27-33(6)13-12-28(44-23(3)41)32(4,5)26(33)11-14-35(27,34)8/h22,26-29H,9-21H2,1-8H3/t26-,27+,28-,29?,33-,34+,35+,36+/m0/s1
InChIKeyNIBRRFURQFYIRG-PMHWESCGSA-N
MW615.85 g/mol
LogP8.16
Rot. Bonds3

About [(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

[(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 (PubChem CID 123628936) has the molecular formula C37H55F2NO4 and a molecular weight of 615.85 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID123628936
Molecular FormulaC37H55F2NO4
Molecular Weight615.85 g/mol
Exact Mass615.41
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CCC4=C5C(C(C)C)C(=O)C[C@]5(C(=O)N5CCC(F)(F)CC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C37H55F2NO4/c1-22(2)29-25(42)21-36(31(43)40-19-17-37(38,39)18-20-40)16-15-34(7)24(30(29)36)9-10-27-33(6)13-12-28(44-23(3)41)32(4,5)26(33)11-14-35(27,34)8/h22,26-29H,9-21H2,1-8H3/t26-,27+,28-,29?,33-,34+,35+,36+/m0/s1
InChIKeyNIBRRFURQFYIRG-PMHWESCGSA-N
XLogP8.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.85
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

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)-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)-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
[(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)-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)-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)-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
[(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,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,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-4-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 123462389
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
[(2S,4aR,4bR,10aS,10bR,12aR)-7-[[(4aS,4bR,6aR,8S,10aR,10bR)-8-acetyloxy-4a,4b,7,7,10a-pentamethyl-2,3,4,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-1-yl]sulfanyl]-1,1,4a,10a,10b-pentamethyl-2,3,4,4b,5,6,8,9,10,11,12,12a-dodecahydrochrysen-2-yl] acetate
CID 24859927

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CCC4=C5C(C(C)C)C(=O)C[C@]5(C(=O)N5CCC(F)(F)CC5)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)-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?
The InChIKey is NIBRRFURQFYIRG-PMHWESCGSA-N. The full InChI is InChI=1S/C37H55F2NO4/c1-22(2)29-25(42)21-36(31(43)40-19-17-37(38,39)18-20-40)16-15-34(7)24(30(29)36)9-10-27-33(6)13-12-28(44-23(3)41)32(4,5)26(33)11-14-35(27,34)8/h22,26-29H,9-21H2,1-8H3/t26-,27+,28-,29?,33-,34+,35+,36+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 615.85 g/mol, XLogP of 8.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 123628936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).