4-[[(3aR,5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(4-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C47H69ClN2O7 — CID 130395461

About 4-[[(3aR,5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(4-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(3aR,5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(4-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 130395461) has the molecular formula C47H69ClN2O7 and a molecular weight of 809.53 g/mol. Its IUPAC name is 4-[[(3aR,5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(4-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aR,5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(4-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 130395461
• Molecular Formula: C47H69ClN2O7
• Molecular Weight: 809.53 g/mol
• Exact Mass: 808.48
• IUPAC Name: 4-[[(3aR,5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(4-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC(C)C1=C2[C@H]3CC[C@H]4[C@@H](CC[C@H]5C(C)(C)[C@@H](OC(=O)CC(C)(C)C(=O)O)CC[C@]45C)[C@]3(C)CC[C@@]2([C@@H](O)CN(CCN(C)C)C(=O)c2ccc(Cl)cc2)CC1=O
• InChI: InChI=1S/C47H69ClN2O7/c1-28(2)39-34(51)25-47(36(52)27-50(24-23-49(9)10)41(54)29-11-13-30(48)14-12-29)22-21-45(7)31-17-18-35-44(5,6)37(57-38(53)26-43(3,4)42(55)56)19-20-46(35,8)32(31)15-16-33(45)40(39)47/h11-14,28,31-33,35-37,52H,15-27H2,1-10H3,(H,55,56)/t31-,32+,33-,35+,36+,37+,45+,46-,47+/m1/s1
• InChIKey: QYMMWOWNQOQXNP-YFRRGEEFSA-N
• XLogP: 8.71
• TPSA: 124.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.53
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(4-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(3aR,5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(4-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 130395461) is 4-[[(3aR,5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(4-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(3aR,5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(4-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(3aR,5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(4-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1=C2[C@H]3CC[C@H]4[C@@H](CC[C@H]5C(C)(C)[C@@H](OC(=O)CC(C)(C)C(=O)O)CC[C@]45C)[C@]3(C)CC[C@@]2([C@@H](O)CN(CCN(C)C)C(=O)c2ccc(Cl)cc2)CC1=O.

What is the InChIKey of 4-[[(3aR,5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(4-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is QYMMWOWNQOQXNP-YFRRGEEFSA-N. The full InChI is InChI=1S/C47H69ClN2O7/c1-28(2)39-34(51)25-47(36(52)27-50(24-23-49(9)10)41(54)29-11-13-30(48)14-12-29)22-21-45(7)31-17-18-35-44(5,6)37(57-38(53)26-43(3,4)42(55)56)19-20-46(35,8)32(31)15-16-33(45)40(39)47/h11-14,28,31-33,35-37,52H,15-27H2,1-10H3,(H,55,56)/t31-,32+,33-,35+,36+,37+,45+,46-,47+/m1/s1.

What are the key properties of 4-[[(3aR,5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(4-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(3aR,5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(4-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 809.53 g/mol, XLogP of 8.71, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aS,5bR,7aR,9S,11aR,11bS,13aS)-3a-[(1R)-2-[(4-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 130395461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).