5-[[(1R,3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxopropyl)-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

C39H62O5 — CID 88577712

About 5-[[(1R,3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxopropyl)-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,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxopropyl)-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 88577712) has the molecular formula C39H62O5 and a molecular weight of 610.92 g/mol. Its IUPAC name is 5-[[(1R,3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxopropyl)-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,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxopropyl)-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: 88577712
• Molecular Formula: C39H62O5
• Molecular Weight: 610.92 g/mol
• Exact Mass: 610.46
• IUPAC Name: 5-[[(1R,3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxopropyl)-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)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C39H62O5/c1-25(2)26-13-19-39(16-10-22-40)21-20-37(8)27(33(26)39)11-12-29-36(7)17-15-30(35(5,6)28(36)14-18-38(29,37)9)44-32(43)24-34(3,4)23-31(41)42/h22,26-30,33H,1,10-21,23-24H2,2-9H3,(H,41,42)/t26?,27?,28?,29?,30-,33?,36-,37+,38+,39+/m0/s1
• InChIKey: QVNJVEUGHZRWOJ-AOZIHRMRSA-N
• XLogP: 9.43
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.92
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxopropyl)-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,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxopropyl)-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 88577712) is 5-[[(1R,3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxopropyl)-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,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxopropyl)-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,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxopropyl)-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)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](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,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxopropyl)-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 QVNJVEUGHZRWOJ-AOZIHRMRSA-N. The full InChI is InChI=1S/C39H62O5/c1-25(2)26-13-19-39(16-10-22-40)21-20-37(8)27(33(26)39)11-12-29-36(7)17-15-30(35(5,6)28(36)14-18-38(29,37)9)44-32(43)24-34(3,4)23-31(41)42/h22,26-30,33H,1,10-21,23-24H2,2-9H3,(H,41,42)/t26?,27?,28?,29?,30-,33?,36-,37+,38+,39+/m0/s1.

What are the key properties of 5-[[(1R,3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxopropyl)-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,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxopropyl)-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 610.92 g/mol, XLogP of 9.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R,3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(3-oxopropyl)-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 88577712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).