4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-3a-[(1R)-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-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

C42H68N2O7 — CID 148655375

About 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-3a-[(1R)-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-3a-[(1R)-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-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 148655375) has the molecular formula C42H68N2O7 and a molecular weight of 713.01 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-3a-[(1R)-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-3a-[(1R)-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-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: 148655375
• Molecular Formula: C42H68N2O7
• Molecular Weight: 713.01 g/mol
• Exact Mass: 712.50
• IUPAC Name: 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-3a-[(1R)-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-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=C2C3CC[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)CC[C@@]2([C@@H](O)CN(CC(N)=O)C(C)C)CC1=O
• InChI: InChI=1S/C42H68N2O7/c1-24(2)34-27(45)20-42(30(46)22-44(25(3)4)23-32(43)47)19-18-40(10)26(35(34)42)12-13-29-39(9)16-15-31(51-33(48)21-37(5,6)36(49)50)38(7,8)28(39)14-17-41(29,40)11/h24-26,28-31,46H,12-23H2,1-11H3,(H2,43,47)(H,49,50)/t26?,28-,29+,30-,31-,39-,40+,41+,42-/m0/s1
• InChIKey: NMSKHGUYKXHRAK-VQUGQKOWSA-N
• XLogP: 6.94
• TPSA: 147.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.01
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-3a-[(1R)-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-3a-[(1R)-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-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 148655375) is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-3a-[(1R)-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-3a-[(1R)-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-3a-[(1R)-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-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=C2C3CC[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)CC[C@@]2([C@@H](O)CN(CC(N)=O)C(C)C)CC1=O.

What is the InChIKey of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-3a-[(1R)-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-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 NMSKHGUYKXHRAK-VQUGQKOWSA-N. The full InChI is InChI=1S/C42H68N2O7/c1-24(2)34-27(45)20-42(30(46)22-44(25(3)4)23-32(43)47)19-18-40(10)26(35(34)42)12-13-29-39(9)16-15-31(51-33(48)21-37(5,6)36(49)50)38(7,8)28(39)14-17-41(29,40)11/h24-26,28-31,46H,12-23H2,1-11H3,(H2,43,47)(H,49,50)/t26?,28-,29+,30-,31-,39-,40+,41+,42-/m0/s1.

What are the key properties of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-3a-[(1R)-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-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-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-3a-[(1R)-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-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 713.01 g/mol, XLogP of 6.94, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-3a-[(1R)-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-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 148655375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).