cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1S,3R)-3-(4-ethylpiperazine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C52H83N3O6 — CID 163887930

About cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1S,3R)-3-(4-ethylpiperazine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1S,3R)-3-(4-ethylpiperazine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 163887930) has the molecular formula C52H83N3O6 and a molecular weight of 846.25 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1S,3R)-3-(4-ethylpiperazine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1S,3R)-3-(4-ethylpiperazine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• PubChem CID: 163887930
• Molecular Formula: C52H83N3O6
• Molecular Weight: 846.25 g/mol
• Exact Mass: 845.63
• IUPAC Name: cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1S,3R)-3-(4-ethylpiperazine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• SMILES: CCN1CCN(C(=O)[C@@H]2C[C@H](NC(=O)[C@]34CCC(C5(C)CC5)[C@@H]3[C@H]3CC[C@@H]5[C@@]6(C)CC[C@H](OC(=O)[C@H]7C[C@@H](C(=O)O)C7(C)C)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)C2(C)C)CC1
• InChI: InChI=1S/C52H83N3O6/c1-12-54-25-27-55(28-26-54)41(56)33-30-38(46(33,4)5)53-44(60)52-20-15-31(48(8)21-22-48)40(52)32-13-14-37-49(9)18-17-39(61-43(59)35-29-34(42(57)58)45(35,2)3)47(6,7)36(49)16-19-51(37,11)50(32,10)23-24-52/h31-40H,12-30H2,1-11H3,(H,53,60)(H,57,58)/t31?,32-,33+,34+,35-,36+,37-,38+,39+,40-,49+,50-,51-,52+/m1/s1
• InChIKey: PZAFBZRQNIYCDF-ZWTXKBRQSA-N
• XLogP: 9.22
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.25
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1S,3R)-3-(4-ethylpiperazine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1S,3R)-3-(4-ethylpiperazine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 163887930) is cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1S,3R)-3-(4-ethylpiperazine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1S,3R)-3-(4-ethylpiperazine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1S,3R)-3-(4-ethylpiperazine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is CCN1CCN(C(=O)[C@@H]2C[C@H](NC(=O)[C@]34CCC(C5(C)CC5)[C@@H]3[C@H]3CC[C@@H]5[C@@]6(C)CC[C@H](OC(=O)[C@H]7C[C@@H](C(=O)O)C7(C)C)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)C2(C)C)CC1.

What is the InChIKey of cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1S,3R)-3-(4-ethylpiperazine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The InChIKey is PZAFBZRQNIYCDF-ZWTXKBRQSA-N. The full InChI is InChI=1S/C52H83N3O6/c1-12-54-25-27-55(28-26-54)41(56)33-30-38(46(33,4)5)53-44(60)52-20-15-31(48(8)21-22-48)40(52)32-13-14-37-49(9)18-17-39(61-43(59)35-29-34(42(57)58)45(35,2)3)47(6,7)36(49)16-19-51(37,11)50(32,10)23-24-52/h31-40H,12-30H2,1-11H3,(H,53,60)(H,57,58)/t31?,32-,33+,34+,35-,36+,37-,38+,39+,40-,49+,50-,51-,52+/m1/s1.

What are the key properties of cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1S,3R)-3-(4-ethylpiperazine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1S,3R)-3-(4-ethylpiperazine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 846.25 g/mol, XLogP of 9.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1S,3R)-3-(4-ethylpiperazine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 163887930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).