4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-(cyclopropylamino)-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

C40H63NO6 — CID 130396628

About 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-(cyclopropylamino)-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,9S,11aR,13aS)-3a-[(1S)-2-(cyclopropylamino)-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 130396628) has the molecular formula C40H63NO6 and a molecular weight of 653.95 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-(cyclopropylamino)-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,9S,11aR,13aS)-3a-[(1S)-2-(cyclopropylamino)-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: 130396628
• Molecular Formula: C40H63NO6
• Molecular Weight: 653.95 g/mol
• Exact Mass: 653.47
• IUPAC Name: 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-(cyclopropylamino)-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]3CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@H](O)CNC2CC2)CC1=O
• InChI: InChI=1S/C40H63NO6/c1-23(2)32-26(42)20-40(29(43)22-41-24-10-11-24)19-18-38(8)25(33(32)40)12-13-28-37(7)16-15-30(47-31(44)21-35(3,4)34(45)46)36(5,6)27(37)14-17-39(28,38)9/h23-25,27-30,41,43H,10-22H2,1-9H3,(H,45,46)/t25-,27?,28?,29-,30+,37+,38-,39-,40+/m1/s1
• InChIKey: MSMDUUYNUGCQSN-VFAROLLPSA-N
• XLogP: 7.49
• TPSA: 112.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.95
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-(cyclopropylamino)-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,9S,11aR,13aS)-3a-[(1S)-2-(cyclopropylamino)-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 130396628) is 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-(cyclopropylamino)-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,9S,11aR,13aS)-3a-[(1S)-2-(cyclopropylamino)-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,9S,11aR,13aS)-3a-[(1S)-2-(cyclopropylamino)-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]3CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@H](O)CNC2CC2)CC1=O.

What is the InChIKey of 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-(cyclopropylamino)-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 MSMDUUYNUGCQSN-VFAROLLPSA-N. The full InChI is InChI=1S/C40H63NO6/c1-23(2)32-26(42)20-40(29(43)22-41-24-10-11-24)19-18-38(8)25(33(32)40)12-13-28-37(7)16-15-30(47-31(44)21-35(3,4)34(45)46)36(5,6)27(37)14-17-39(28,38)9/h23-25,27-30,41,43H,10-22H2,1-9H3,(H,45,46)/t25-,27?,28?,29-,30+,37+,38-,39-,40+/m1/s1.

What are the key properties of 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-(cyclopropylamino)-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,9S,11aR,13aS)-3a-[(1S)-2-(cyclopropylamino)-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 653.95 g/mol, XLogP of 7.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(1S)-2-(cyclopropylamino)-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 130396628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).