5-[[9-(4-carboxy-3-methylbutanoyl)oxy-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-3a-yl]methoxy]-3-methyl-5-oxopentanoic acid

C42H66O8 — CID 500413

About 5-[[9-(4-carboxy-3-methylbutanoyl)oxy-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-3a-yl]methoxy]-3-methyl-5-oxopentanoic acid

5-[[9-(4-carboxy-3-methylbutanoyl)oxy-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-3a-yl]methoxy]-3-methyl-5-oxopentanoic acid (PubChem CID 500413) has the molecular formula C42H66O8 and a molecular weight of 698.98 g/mol. Its IUPAC name is 5-[[9-(4-carboxy-3-methylbutanoyl)oxy-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-3a-yl]methoxy]-3-methyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[9-(4-carboxy-3-methylbutanoyl)oxy-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-3a-yl]methoxy]-3-methyl-5-oxopentanoic acid
• PubChem CID: 500413
• Molecular Formula: C42H66O8
• Molecular Weight: 698.98 g/mol
• Exact Mass: 698.48
• IUPAC Name: 5-[[9-(4-carboxy-3-methylbutanoyl)oxy-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-3a-yl]methoxy]-3-methyl-5-oxopentanoic acid
• SMILES: C=C(C)C1CCC2(COC(=O)CC(C)CC(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)CC(=O)O)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C42H66O8/c1-25(2)28-12-17-42(24-49-35(47)22-26(3)20-33(43)44)19-18-40(8)29(37(28)42)10-11-31-39(7)15-14-32(50-36(48)23-27(4)21-34(45)46)38(5,6)30(39)13-16-41(31,40)9/h26-32,37H,1,10-24H2,2-9H3,(H,43,44)(H,45,46)
• InChIKey: MKHAVSJXZZVUPE-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.98
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[9-(4-carboxy-3-methylbutanoyl)oxy-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-3a-yl]methoxy]-3-methyl-5-oxopentanoic acid?

The IUPAC name of 5-[[9-(4-carboxy-3-methylbutanoyl)oxy-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-3a-yl]methoxy]-3-methyl-5-oxopentanoic acid (CID 500413) is 5-[[9-(4-carboxy-3-methylbutanoyl)oxy-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-3a-yl]methoxy]-3-methyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[9-(4-carboxy-3-methylbutanoyl)oxy-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-3a-yl]methoxy]-3-methyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[9-(4-carboxy-3-methylbutanoyl)oxy-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-3a-yl]methoxy]-3-methyl-5-oxopentanoic acid is C=C(C)C1CCC2(COC(=O)CC(C)CC(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)CC(=O)O)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 5-[[9-(4-carboxy-3-methylbutanoyl)oxy-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-3a-yl]methoxy]-3-methyl-5-oxopentanoic acid?

The InChIKey is MKHAVSJXZZVUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66O8/c1-25(2)28-12-17-42(24-49-35(47)22-26(3)20-33(43)44)19-18-40(8)29(37(28)42)10-11-31-39(7)15-14-32(50-36(48)23-27(4)21-34(45)46)38(5,6)30(39)13-16-41(31,40)9/h26-32,37H,1,10-24H2,2-9H3,(H,43,44)(H,45,46).

What are the key properties of 5-[[9-(4-carboxy-3-methylbutanoyl)oxy-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-3a-yl]methoxy]-3-methyl-5-oxopentanoic acid?

5-[[9-(4-carboxy-3-methylbutanoyl)oxy-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-3a-yl]methoxy]-3-methyl-5-oxopentanoic acid has a molecular weight of 698.98 g/mol, XLogP of 9.10, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[9-(4-carboxy-3-methylbutanoyl)oxy-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-3a-yl]methoxy]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 500413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).