cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[1-ethoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-methylpropanoyl]amino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate

C56H75F3N4O9 — CID 155062545

About cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[1-ethoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-methylpropanoyl]amino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate

cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[1-ethoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-methylpropanoyl]amino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate (PubChem CID 155062545) has the molecular formula C56H75F3N4O9 and a molecular weight of 1005.23 g/mol. Its IUPAC name is cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[1-ethoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-methylpropanoyl]amino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate.

Molecular Properties

• Compound Name: cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[1-ethoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-methylpropanoyl]amino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate
• PubChem CID: 155062545
• Molecular Formula: C56H75F3N4O9
• Molecular Weight: 1005.23 g/mol
• Exact Mass: 1004.55
• IUPAC Name: cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[1-ethoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-methylpropanoyl]amino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate
• SMILES: CCOC(=O)n1nc(C(F)(F)F)cc1C(=O)NC(C)(C)C(=O)N[C@@]12CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)OCc7ccccc7)C6(C)C)C(C)(C)[C@@H]5CC[C@]43C)C1=C(C(C)C)C(=O)C2
• InChI: InChI=1S/C56H75F3N4O9/c1-13-70-48(69)63-36(28-40(62-63)56(57,58)59)44(65)60-51(8,9)47(68)61-55-26-25-53(11)33(43(55)42(31(2)3)37(64)29-55)19-20-39-52(10)23-22-41(50(6,7)38(52)21-24-54(39,53)12)72-46(67)35-27-34(49(35,4)5)45(66)71-30-32-17-15-14-16-18-32/h14-18,28,31,33-35,38-39,41H,13,19-27,29-30H2,1-12H3,(H,60,65)(H,61,68)/t33-,34+,35-,38+,39-,41+,52+,53-,54-,55-/m1/s1
• InChIKey: GYKAZNNNIWOREA-WVBSEHRCSA-N
• XLogP: 10.58
• TPSA: 171.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.23
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[1-ethoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-methylpropanoyl]amino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate?

The IUPAC name of cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[1-ethoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-methylpropanoyl]amino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate (CID 155062545) is cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[1-ethoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-methylpropanoyl]amino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate.

What is the SMILES notation for cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[1-ethoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-methylpropanoyl]amino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate?

The canonical SMILES for cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[1-ethoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-methylpropanoyl]amino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate is CCOC(=O)n1nc(C(F)(F)F)cc1C(=O)NC(C)(C)C(=O)N[C@@]12CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)OCc7ccccc7)C6(C)C)C(C)(C)[C@@H]5CC[C@]43C)C1=C(C(C)C)C(=O)C2.

What is the InChIKey of cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[1-ethoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-methylpropanoyl]amino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate?

The InChIKey is GYKAZNNNIWOREA-WVBSEHRCSA-N. The full InChI is InChI=1S/C56H75F3N4O9/c1-13-70-48(69)63-36(28-40(62-63)56(57,58)59)44(65)60-51(8,9)47(68)61-55-26-25-53(11)33(43(55)42(31(2)3)37(64)29-55)19-20-39-52(10)23-22-41(50(6,7)38(52)21-24-54(39,53)12)72-46(67)35-27-34(49(35,4)5)45(66)71-30-32-17-15-14-16-18-32/h14-18,28,31,33-35,38-39,41H,13,19-27,29-30H2,1-12H3,(H,60,65)(H,61,68)/t33-,34+,35-,38+,39-,41+,52+,53-,54-,55-/m1/s1.

What are the key properties of cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[1-ethoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-methylpropanoyl]amino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate?

cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[1-ethoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-methylpropanoyl]amino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate has a molecular weight of 1005.23 g/mol, XLogP of 10.58, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cis-1-O-[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[1-ethoxycarbonyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-methylpropanoyl]amino]-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] 3-O-benzyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 155062545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).