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

C36H56O6 — CID 163071669

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

4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid (PubChem CID 163071669) has the molecular formula C36H56O6 and a molecular weight of 584.84 g/mol. Its IUPAC name is 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid
• PubChem CID: 163071669
• Molecular Formula: C36H56O6
• Molecular Weight: 584.84 g/mol
• Exact Mass: 584.41
• IUPAC Name: 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid
• SMILES: C=C(C)[C@@H]1CC[C@@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C36H56O6/c1-22(2)24-13-18-36(21-41-23(3)37)20-19-34(7)25(31(24)36)9-10-27-33(6)16-15-28(42-30(40)12-11-29(38)39)32(4,5)26(33)14-17-35(27,34)8/h24-28,31H,1,9-21H2,2-8H3,(H,38,39)/t24-,25+,26-,27-,28-,31+,33-,34+,35+,36-/m0/s1
• InChIKey: QUVDNQFOKKUKAA-KZJBVQJNSA-N
• XLogP: 7.98
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.84
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid (CID 163071669) is 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid is C=C(C)[C@@H]1CC[C@@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

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

The InChIKey is QUVDNQFOKKUKAA-KZJBVQJNSA-N. The full InChI is InChI=1S/C36H56O6/c1-22(2)24-13-18-36(21-41-23(3)37)20-19-34(7)25(31(24)36)9-10-27-33(6)16-15-28(42-30(40)12-11-29(38)39)32(4,5)26(33)14-17-35(27,34)8/h24-28,31H,1,9-21H2,2-8H3,(H,38,39)/t24-,25+,26-,27-,28-,31+,33-,34+,35+,36-/m0/s1.

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

4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid has a molecular weight of 584.84 g/mol, XLogP of 7.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 163071669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).