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

C55H76N4O9 — CID 164762466

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

cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[1-ethoxycarbonyl-3-(4-methylphenyl)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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 164762466) has the molecular formula C55H76N4O9 and a molecular weight of 937.23 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[1-ethoxycarbonyl-3-(4-methylphenyl)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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[1-ethoxycarbonyl-3-(4-methylphenyl)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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• PubChem CID: 164762466
• Molecular Formula: C55H76N4O9
• Molecular Weight: 937.23 g/mol
• Exact Mass: 936.56
• IUPAC Name: cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[1-ethoxycarbonyl-3-(4-methylphenyl)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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• SMILES: CCOC(=O)n1nc(-c2ccc(C)cc2)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)O)C6(C)C)C(C)(C)[C@@H]5CC[C@]43C)C1=C(C(C)C)C(=O)C2
• InChI: InChI=1S/C55H76N4O9/c1-14-67-48(66)59-37(28-36(58-59)32-17-15-31(4)16-18-32)44(61)56-51(9,10)47(65)57-55-26-25-53(12)33(43(55)42(30(2)3)38(60)29-55)19-20-40-52(11)23-22-41(50(7,8)39(52)21-24-54(40,53)13)68-46(64)35-27-34(45(62)63)49(35,5)6/h15-18,28,30,33-35,39-41H,14,19-27,29H2,1-13H3,(H,56,61)(H,57,65)(H,62,63)/t33-,34+,35-,39+,40-,41+,52+,53-,54-,55-/m1/s1
• InChIKey: IWGLQAVHVUAOKS-SZNIBANKSA-N
• XLogP: 9.88
• TPSA: 182.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.23
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[1-ethoxycarbonyl-3-(4-methylphenyl)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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 164762466) is cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[1-ethoxycarbonyl-3-(4-methylphenyl)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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

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

The canonical SMILES for cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[1-ethoxycarbonyl-3-(4-methylphenyl)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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC(=O)n1nc(-c2ccc(C)cc2)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)O)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-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[1-ethoxycarbonyl-3-(4-methylphenyl)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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The InChIKey is IWGLQAVHVUAOKS-SZNIBANKSA-N. The full InChI is InChI=1S/C55H76N4O9/c1-14-67-48(66)59-37(28-36(58-59)32-17-15-31(4)16-18-32)44(61)56-51(9,10)47(65)57-55-26-25-53(12)33(43(55)42(30(2)3)38(60)29-55)19-20-40-52(11)23-22-41(50(7,8)39(52)21-24-54(40,53)13)68-46(64)35-27-34(45(62)63)49(35,5)6/h15-18,28,30,33-35,39-41H,14,19-27,29H2,1-13H3,(H,56,61)(H,57,65)(H,62,63)/t33-,34+,35-,39+,40-,41+,52+,53-,54-,55-/m1/s1.

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

cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[1-ethoxycarbonyl-3-(4-methylphenyl)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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 937.23 g/mol, XLogP of 9.88, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[2-[[1-ethoxycarbonyl-3-(4-methylphenyl)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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 164762466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).