cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-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

C52H75ClN2O8 — CID 130199238

About cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-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 130199238) has the molecular formula C52H75ClN2O8 and a molecular weight of 891.63 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-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: 130199238
• Molecular Formula: C52H75ClN2O8
• Molecular Weight: 891.63 g/mol
• Exact Mass: 890.52
• IUPAC Name: cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-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: 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)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CC(=O)NCc2ccc(Cl)cc2OCCN2CCOCC2)CC1=O
• InChI: InChI=1S/C52H75ClN2O8/c1-31(2)43-37(56)28-52(29-42(57)54-30-32-10-11-33(53)26-38(32)62-25-22-55-20-23-61-24-21-55)19-18-50(8)34(44(43)52)12-13-40-49(7)16-15-41(48(5,6)39(49)14-17-51(40,50)9)63-46(60)36-27-35(45(58)59)47(36,3)4/h10-11,26,31,34-36,39-41H,12-25,27-30H2,1-9H3,(H,54,57)(H,58,59)/t34-,35+,36-,39+,40-,41+,49+,50-,51-,52+/m1/s1
• InChIKey: AUDMJBWKWLTCNL-OWWPWKHQSA-N
• XLogP: 9.70
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.63
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-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 130199238) is cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-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 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)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CC(=O)NCc2ccc(Cl)cc2OCCN2CCOCC2)CC1=O.

What is the InChIKey of cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-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 AUDMJBWKWLTCNL-OWWPWKHQSA-N. The full InChI is InChI=1S/C52H75ClN2O8/c1-31(2)43-37(56)28-52(29-42(57)54-30-32-10-11-33(53)26-38(32)62-25-22-55-20-23-61-24-21-55)19-18-50(8)34(44(43)52)12-13-40-49(7)16-15-41(48(5,6)39(49)14-17-51(40,50)9)63-46(60)36-27-35(45(58)59)47(36,3)4/h10-11,26,31,34-36,39-41H,12-25,27-30H2,1-9H3,(H,54,57)(H,58,59)/t34-,35+,36-,39+,40-,41+,49+,50-,51-,52+/m1/s1.

What are the key properties of cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-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-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-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 891.63 g/mol, XLogP of 9.70, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]-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 130199238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).