(1R,2R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(4,4-difluoropiperidin-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]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid

C47H70F2N2O6 — CID 139372895

About (1R,2R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(4,4-difluoropiperidin-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]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid

(1R,2R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(4,4-difluoropiperidin-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]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid (PubChem CID 139372895) has the molecular formula C47H70F2N2O6 and a molecular weight of 797.08 g/mol. Its IUPAC name is (1R,2R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(4,4-difluoropiperidin-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]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(4,4-difluoropiperidin-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]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid
• PubChem CID: 139372895
• Molecular Formula: C47H70F2N2O6
• Molecular Weight: 797.08 g/mol
• Exact Mass: 796.52
• IUPAC Name: (1R,2R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(4,4-difluoropiperidin-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]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid
• SMILES: CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)[C@H]6C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)N2CCC[C@H]2CN2CCC(F)(F)CC2)CC1=O
• InChI: InChI=1S/C47H70F2N2O6/c1-27(2)37-33(52)25-46(41(56)51-21-9-10-29(51)26-50-22-19-47(48,49)20-23-50)18-17-44(7)32(38(37)46)11-12-35-43(6)15-14-36(42(4,5)34(43)13-16-45(35,44)8)57-40(55)31-24-30(28(31)3)39(53)54/h27-32,34-36H,9-26H2,1-8H3,(H,53,54)/t28-,29+,30-,31+,32-,34+,35-,36+,43+,44-,45-,46-/m1/s1
• InChIKey: XYAJHAUYKOWFRO-WFYNQLBRSA-N
• XLogP: 8.96
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.08
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(4,4-difluoropiperidin-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]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid?

The IUPAC name of (1R,2R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(4,4-difluoropiperidin-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]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid (CID 139372895) is (1R,2R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(4,4-difluoropiperidin-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]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid.

What is the SMILES notation for (1R,2R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(4,4-difluoropiperidin-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]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid?

The canonical SMILES for (1R,2R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(4,4-difluoropiperidin-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]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)[C@H]6C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)N2CCC[C@H]2CN2CCC(F)(F)CC2)CC1=O.

What is the InChIKey of (1R,2R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(4,4-difluoropiperidin-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]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid?

The InChIKey is XYAJHAUYKOWFRO-WFYNQLBRSA-N. The full InChI is InChI=1S/C47H70F2N2O6/c1-27(2)37-33(52)25-46(41(56)51-21-9-10-29(51)26-50-22-19-47(48,49)20-23-50)18-17-44(7)32(38(37)46)11-12-35-43(6)15-14-36(42(4,5)34(43)13-16-45(35,44)8)57-40(55)31-24-30(28(31)3)39(53)54/h27-32,34-36H,9-26H2,1-8H3,(H,53,54)/t28-,29+,30-,31+,32-,34+,35-,36+,43+,44-,45-,46-/m1/s1.

What are the key properties of (1R,2R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(4,4-difluoropiperidin-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]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid?

(1R,2R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(4,4-difluoropiperidin-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]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid has a molecular weight of 797.08 g/mol, XLogP of 8.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(2S)-2-[(4,4-difluoropiperidin-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]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 139372895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).