4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-2-(cyclohexanecarbonylamino)-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

C44H69NO7 — CID 118494767

About 4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-2-(cyclohexanecarbonylamino)-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,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-2-(cyclohexanecarbonylamino)-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 118494767) has the molecular formula C44H69NO7 and a molecular weight of 724.04 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-2-(cyclohexanecarbonylamino)-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,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-2-(cyclohexanecarbonylamino)-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: 118494767
• Molecular Formula: C44H69NO7
• Molecular Weight: 724.04 g/mol
• Exact Mass: 723.51
• IUPAC Name: 4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-2-(cyclohexanecarbonylamino)-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)CC[C@@]2([C@@H](O)CNC(=O)C2CCCCC2)CC1=O
• InChI: InChI=1S/C44H69NO7/c1-26(2)35-29(46)23-44(32(47)25-45-37(49)27-13-11-10-12-14-27)22-21-42(8)28(36(35)44)15-16-31-41(7)19-18-33(52-34(48)24-39(3,4)38(50)51)40(5,6)30(41)17-20-43(31,42)9/h26-28,30-33,47H,10-25H2,1-9H3,(H,45,49)(H,50,51)/t28-,30-,31-,32+,33+,41+,42-,43-,44+/m1/s1
• InChIKey: JRWFAHVCMXKLJL-OAKXWOHNSA-N
• XLogP: 8.44
• TPSA: 130.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.04
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-2-(cyclohexanecarbonylamino)-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,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-2-(cyclohexanecarbonylamino)-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 118494767) is 4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-2-(cyclohexanecarbonylamino)-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,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-2-(cyclohexanecarbonylamino)-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,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-2-(cyclohexanecarbonylamino)-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)CC[C@@]2([C@@H](O)CNC(=O)C2CCCCC2)CC1=O.

What is the InChIKey of 4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-2-(cyclohexanecarbonylamino)-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 JRWFAHVCMXKLJL-OAKXWOHNSA-N. The full InChI is InChI=1S/C44H69NO7/c1-26(2)35-29(46)23-44(32(47)25-45-37(49)27-13-11-10-12-14-27)22-21-42(8)28(36(35)44)15-16-31-41(7)19-18-33(52-34(48)24-39(3,4)38(50)51)40(5,6)30(41)17-20-43(31,42)9/h26-28,30-33,47H,10-25H2,1-9H3,(H,45,49)(H,50,51)/t28-,30-,31-,32+,33+,41+,42-,43-,44+/m1/s1.

What are the key properties of 4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-2-(cyclohexanecarbonylamino)-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,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-2-(cyclohexanecarbonylamino)-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 724.04 g/mol, XLogP of 8.44, 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,7aS,9S,11aR,11bR,13aS)-3a-[(1R)-2-(cyclohexanecarbonylamino)-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 118494767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).