[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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] acetate

C41H62F2N2O4 — CID 139355311

About [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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] acetate

[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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] acetate (PubChem CID 139355311) has the molecular formula C41H62F2N2O4 and a molecular weight of 684.95 g/mol. Its IUPAC name is [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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] acetate.

Molecular Properties

• Compound Name: [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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] acetate
• PubChem CID: 139355311
• Molecular Formula: C41H62F2N2O4
• Molecular Weight: 684.95 g/mol
• Exact Mass: 684.47
• IUPAC Name: [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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] acetate
• SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)C(=O)C[C@]5(C(=O)N5CCC[C@H]5CN5CCC(F)(F)C5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
• InChI: InChI=1S/C41H62F2N2O4/c1-25(2)33-29(47)22-40(35(48)45-20-9-10-27(45)23-44-21-19-41(42,43)24-44)18-17-38(7)28(34(33)40)11-12-31-37(6)15-14-32(49-26(3)46)36(4,5)30(37)13-16-39(31,38)8/h25,27-28,30-32H,9-24H2,1-8H3/t27-,28+,30-,31+,32-,37-,38+,39+,40+/m0/s1
• InChIKey: WDYMDZIPCQCXPB-GHZINRMQSA-N
• XLogP: 8.23
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.95
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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] acetate?

The IUPAC name of [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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] acetate (CID 139355311) is [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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] acetate.

What is the SMILES notation for [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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] acetate?

The canonical SMILES for [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)C(=O)C[C@]5(C(=O)N5CCC[C@H]5CN5CCC(F)(F)C5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.

What is the InChIKey of [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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] acetate?

The InChIKey is WDYMDZIPCQCXPB-GHZINRMQSA-N. The full InChI is InChI=1S/C41H62F2N2O4/c1-25(2)33-29(47)22-40(35(48)45-20-9-10-27(45)23-44-21-19-41(42,43)24-44)18-17-38(7)28(34(33)40)11-12-31-37(6)15-14-32(49-26(3)46)36(4,5)30(37)13-16-39(31,38)8/h25,27-28,30-32H,9-24H2,1-8H3/t27-,28+,30-,31+,32-,37-,38+,39+,40+/m0/s1.

What are the key properties of [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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] acetate?

[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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] acetate has a molecular weight of 684.95 g/mol, XLogP of 8.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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] acetate is sourced from PubChem (CID 139355311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).