5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxo-3-propan-2-yloxypropyl)-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]-3,3-dimethyl-5-oxopentanoic acid

C42H68O6 — CID 143669328

About 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxo-3-propan-2-yloxypropyl)-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]-3,3-dimethyl-5-oxopentanoic acid

5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxo-3-propan-2-yloxypropyl)-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]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 143669328) has the molecular formula C42H68O6 and a molecular weight of 669.00 g/mol. Its IUPAC name is 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxo-3-propan-2-yloxypropyl)-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]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxo-3-propan-2-yloxypropyl)-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]-3,3-dimethyl-5-oxopentanoic acid
• PubChem CID: 143669328
• Molecular Formula: C42H68O6
• Molecular Weight: 669.00 g/mol
• Exact Mass: 668.50
• IUPAC Name: 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxo-3-propan-2-yloxypropyl)-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]-3,3-dimethyl-5-oxopentanoic acid
• SMILES: C=C(C)C1CC[C@]2(CCC(=O)OC(C)C)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CCC(OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C42H68O6/c1-26(2)28-14-20-42(21-17-34(45)47-27(3)4)23-22-40(10)29(36(28)42)12-13-31-39(9)18-16-32(38(7,8)30(39)15-19-41(31,40)11)48-35(46)25-37(5,6)24-33(43)44/h27-32,36H,1,12-25H2,2-11H3,(H,43,44)/t28?,29-,30?,31?,32?,36?,39+,40-,41-,42+/m1/s1
• InChIKey: DPOBSJPAVXDNKA-SXFJQFFKSA-N
• XLogP: 10.18
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.00
LogP ≤ 5	10.18
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 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxo-3-propan-2-yloxypropyl)-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]-3,3-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxo-3-propan-2-yloxypropyl)-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]-3,3-dimethyl-5-oxopentanoic acid (CID 143669328) is 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxo-3-propan-2-yloxypropyl)-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]-3,3-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxo-3-propan-2-yloxypropyl)-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]-3,3-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxo-3-propan-2-yloxypropyl)-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]-3,3-dimethyl-5-oxopentanoic acid is C=C(C)C1CC[C@]2(CCC(=O)OC(C)C)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CCC(OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxo-3-propan-2-yloxypropyl)-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]-3,3-dimethyl-5-oxopentanoic acid?

The InChIKey is DPOBSJPAVXDNKA-SXFJQFFKSA-N. The full InChI is InChI=1S/C42H68O6/c1-26(2)28-14-20-42(21-17-34(45)47-27(3)4)23-22-40(10)29(36(28)42)12-13-31-39(9)18-16-32(38(7,8)30(39)15-19-41(31,40)11)48-35(46)25-37(5,6)24-33(43)44/h27-32,36H,1,12-25H2,2-11H3,(H,43,44)/t28?,29-,30?,31?,32?,36?,39+,40-,41-,42+/m1/s1.

What are the key properties of 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxo-3-propan-2-yloxypropyl)-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]-3,3-dimethyl-5-oxopentanoic acid?

5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxo-3-propan-2-yloxypropyl)-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]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 669.00 g/mol, XLogP of 10.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxo-3-propan-2-yloxypropyl)-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]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 143669328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).