4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]methylamino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid

C47H71ClN2O6 — CID 130397075

About 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]methylamino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]methylamino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 130397075) has the molecular formula C47H71ClN2O6 and a molecular weight of 795.55 g/mol. Its IUPAC name is 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]methylamino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]methylamino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 130397075
• Molecular Formula: C47H71ClN2O6
• Molecular Weight: 795.55 g/mol
• Exact Mass: 794.50
• IUPAC Name: 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]methylamino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CCC2(C(O)CNCc2ccc(Cl)cc2CN(C)C)CC1=O
• InChI: InChI=1S/C47H71ClN2O6/c1-28(2)39-33(51)23-47(36(52)26-49-25-29-12-13-31(48)22-30(29)27-50(10)11)21-20-45(8)32(40(39)47)14-15-35-44(7)18-17-37(56-38(53)24-42(3,4)41(54)55)43(5,6)34(44)16-19-46(35,45)9/h12-13,22,28,32,34-37,49,52H,14-21,23-27H2,1-11H3,(H,54,55)/t32-,34+,35-,36?,37+,44+,45-,46-,47?/m1/s1
• InChIKey: OEFNZALEXDLOPZ-QRXJUHTGSA-N
• XLogP: 9.25
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.55
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]methylamino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]methylamino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 130397075) is 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]methylamino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]methylamino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]methylamino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CCC2(C(O)CNCc2ccc(Cl)cc2CN(C)C)CC1=O.

What is the InChIKey of 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]methylamino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is OEFNZALEXDLOPZ-QRXJUHTGSA-N. The full InChI is InChI=1S/C47H71ClN2O6/c1-28(2)39-33(51)23-47(36(52)26-49-25-29-12-13-31(48)22-30(29)27-50(10)11)21-20-45(8)32(40(39)47)14-15-35-44(7)18-17-37(56-38(53)24-42(3,4)41(54)55)43(5,6)34(44)16-19-46(35,45)9/h12-13,22,28,32,34-37,49,52H,14-21,23-27H2,1-11H3,(H,54,55)/t32-,34+,35-,36?,37+,44+,45-,46-,47?/m1/s1.

What are the key properties of 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]methylamino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]methylamino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 795.55 g/mol, XLogP of 9.25, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[2-[[4-chloro-2-[(dimethylamino)methyl]phenyl]methylamino]-1-hydroxyethyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 130397075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).