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

C48H73N3O7 — CID 163579276

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

4-[[(5aR,5bS,7aR,9S,11aS,11bS)-11b-amino-3a-[(1R)-2-[benzyl-[2-(dimethylamino)-2-oxoethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 163579276) has the molecular formula C48H73N3O7 and a molecular weight of 804.13 g/mol. Its IUPAC name is 4-[[(5aR,5bS,7aR,9S,11aS,11bS)-11b-amino-3a-[(1R)-2-[benzyl-[2-(dimethylamino)-2-oxoethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(5aR,5bS,7aR,9S,11aS,11bS)-11b-amino-3a-[(1R)-2-[benzyl-[2-(dimethylamino)-2-oxoethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 163579276
• Molecular Formula: C48H73N3O7
• Molecular Weight: 804.13 g/mol
• Exact Mass: 803.54
• IUPAC Name: 4-[[(5aR,5bS,7aR,9S,11aS,11bS)-11b-amino-3a-[(1R)-2-[benzyl-[2-(dimethylamino)-2-oxoethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC(C)C1=C2C3CC[C@@]4(N)[C@@](C)(CC[C@H]5C(C)(C)[C@@H](OC(=O)CC(C)(C)C(=O)O)CC[C@@]54C)[C@]3(C)CCC2([C@@H](O)CN(CC(=O)N(C)C)Cc2ccccc2)CC1=O
• InChI: InChI=1S/C48H73N3O7/c1-30(2)39-33(52)25-47(35(53)28-51(29-37(54)50(10)11)27-31-15-13-12-14-16-31)24-23-44(7)32(40(39)47)17-22-48(49)45(8)20-19-36(58-38(55)26-42(3,4)41(56)57)43(5,6)34(45)18-21-46(44,48)9/h12-16,30,32,34-36,53H,17-29,49H2,1-11H3,(H,56,57)/t32?,34-,35-,36-,44+,45-,46-,47?,48-/m0/s1
• InChIKey: GGDLMLXKGZWRNS-UONDWMKDSA-N
• XLogP: 7.41
• TPSA: 150.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.13
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[(5aR,5bS,7aR,9S,11aS,11bS)-11b-amino-3a-[(1R)-2-[benzyl-[2-(dimethylamino)-2-oxoethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 163579276) is 4-[[(5aR,5bS,7aR,9S,11aS,11bS)-11b-amino-3a-[(1R)-2-[benzyl-[2-(dimethylamino)-2-oxoethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[(5aR,5bS,7aR,9S,11aS,11bS)-11b-amino-3a-[(1R)-2-[benzyl-[2-(dimethylamino)-2-oxoethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1=C2C3CC[C@@]4(N)[C@@](C)(CC[C@H]5C(C)(C)[C@@H](OC(=O)CC(C)(C)C(=O)O)CC[C@@]54C)[C@]3(C)CCC2([C@@H](O)CN(CC(=O)N(C)C)Cc2ccccc2)CC1=O.

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

The InChIKey is GGDLMLXKGZWRNS-UONDWMKDSA-N. The full InChI is InChI=1S/C48H73N3O7/c1-30(2)39-33(52)25-47(35(53)28-51(29-37(54)50(10)11)27-31-15-13-12-14-16-31)24-23-44(7)32(40(39)47)17-22-48(49)45(8)20-19-36(58-38(55)26-42(3,4)41(56)57)43(5,6)34(45)18-21-46(44,48)9/h12-16,30,32,34-36,53H,17-29,49H2,1-11H3,(H,56,57)/t32?,34-,35-,36-,44+,45-,46-,47?,48-/m0/s1.

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

4-[[(5aR,5bS,7aR,9S,11aS,11bS)-11b-amino-3a-[(1R)-2-[benzyl-[2-(dimethylamino)-2-oxoethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 804.13 g/mol, XLogP of 7.41, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5aR,5bS,7aR,9S,11aS,11bS)-11b-amino-3a-[(1R)-2-[benzyl-[2-(dimethylamino)-2-oxoethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 163579276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).