4-[2-[(1S,3aR,5aR,5bR,7aS,9R,11aR,11bR,13aS,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-4-oxobutanoic acid

C37H60O6 — CID 124914616

About 4-[2-[(1S,3aR,5aR,5bR,7aS,9R,11aR,11bR,13aS,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-4-oxobutanoic acid

4-[2-[(1S,3aR,5aR,5bR,7aS,9R,11aR,11bR,13aS,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-4-oxobutanoic acid (PubChem CID 124914616) has the molecular formula C37H60O6 and a molecular weight of 600.88 g/mol. Its IUPAC name is 4-[2-[(1S,3aR,5aR,5bR,7aS,9R,11aR,11bR,13aS,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[(1S,3aR,5aR,5bR,7aS,9R,11aR,11bR,13aS,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-4-oxobutanoic acid
• PubChem CID: 124914616
• Molecular Formula: C37H60O6
• Molecular Weight: 600.88 g/mol
• Exact Mass: 600.44
• IUPAC Name: 4-[2-[(1S,3aR,5aR,5bR,7aS,9R,11aR,11bR,13aS,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-4-oxobutanoic acid
• SMILES: CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@H]2[C@@H]4[C@H](C(C)C)CC[C@]4(CCOC(=O)CCC(=O)O)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C37H60O6/c1-23(2)25-13-18-37(21-22-42-31(41)12-11-30(39)40)20-19-35(7)26(32(25)37)9-10-28-34(6)16-15-29(43-24(3)38)33(4,5)27(34)14-17-36(28,35)8/h23,25-29,32H,9-22H2,1-8H3,(H,39,40)/t25-,26-,27+,28+,29+,32-,34-,35+,36+,37+/m0/s1
• InChIKey: HCHOPWRIEHNZGN-ZXNGACEBSA-N
• XLogP: 8.45
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.88
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S,3aR,5aR,5bR,7aS,9R,11aR,11bR,13aS,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[2-[(1S,3aR,5aR,5bR,7aS,9R,11aR,11bR,13aS,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-4-oxobutanoic acid (CID 124914616) is 4-[2-[(1S,3aR,5aR,5bR,7aS,9R,11aR,11bR,13aS,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[(1S,3aR,5aR,5bR,7aS,9R,11aR,11bR,13aS,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[(1S,3aR,5aR,5bR,7aS,9R,11aR,11bR,13aS,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-4-oxobutanoic acid is CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@H]2[C@@H]4[C@H](C(C)C)CC[C@]4(CCOC(=O)CCC(=O)O)CC[C@]23C)C1(C)C.

What is the InChIKey of 4-[2-[(1S,3aR,5aR,5bR,7aS,9R,11aR,11bR,13aS,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-4-oxobutanoic acid?

The InChIKey is HCHOPWRIEHNZGN-ZXNGACEBSA-N. The full InChI is InChI=1S/C37H60O6/c1-23(2)25-13-18-37(21-22-42-31(41)12-11-30(39)40)20-19-35(7)26(32(25)37)9-10-28-34(6)16-15-29(43-24(3)38)33(4,5)27(34)14-17-36(28,35)8/h23,25-29,32H,9-22H2,1-8H3,(H,39,40)/t25-,26-,27+,28+,29+,32-,34-,35+,36+,37+/m0/s1.

What are the key properties of 4-[2-[(1S,3aR,5aR,5bR,7aS,9R,11aR,11bR,13aS,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-4-oxobutanoic acid?

4-[2-[(1S,3aR,5aR,5bR,7aS,9R,11aR,11bR,13aS,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-4-oxobutanoic acid has a molecular weight of 600.88 g/mol, XLogP of 8.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1S,3aR,5aR,5bR,7aS,9R,11aR,11bR,13aS,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 124914616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).