9-hydroxy-5a-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C38H54O7 — CID 162906287

About 9-hydroxy-5a-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

9-hydroxy-5a-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 162906287) has the molecular formula C38H54O7 and a molecular weight of 622.84 g/mol. Its IUPAC name is 9-hydroxy-5a-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: 9-hydroxy-5a-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• PubChem CID: 162906287
• Molecular Formula: C38H54O7
• Molecular Weight: 622.84 g/mol
• Exact Mass: 622.39
• IUPAC Name: 9-hydroxy-5a-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• SMILES: C=C(C)C1CCC2(C(=O)O)CCC3(COC(=O)c4ccc(O)c(OC)c4)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C38H54O7/c1-22(2)24-12-17-37(33(42)43)18-19-38(21-45-32(41)23-8-10-26(39)27(20-23)44-7)25(31(24)37)9-11-29-35(5)15-14-30(40)34(3,4)28(35)13-16-36(29,38)6/h8,10,20,24-25,28-31,39-40H,1,9,11-19,21H2,2-7H3,(H,42,43)
• InChIKey: SOWYEYWJDLAUAY-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.84
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	3
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 9-hydroxy-5a-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The IUPAC name of 9-hydroxy-5a-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 162906287) is 9-hydroxy-5a-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

What is the SMILES notation for 9-hydroxy-5a-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The canonical SMILES for 9-hydroxy-5a-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is C=C(C)C1CCC2(C(=O)O)CCC3(COC(=O)c4ccc(O)c(OC)c4)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 9-hydroxy-5a-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The InChIKey is SOWYEYWJDLAUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O7/c1-22(2)24-12-17-37(33(42)43)18-19-38(21-45-32(41)23-8-10-26(39)27(20-23)44-7)25(31(24)37)9-11-29-35(5)15-14-30(40)34(3,4)28(35)13-16-36(29,38)6/h8,10,20,24-25,28-31,39-40H,1,9,11-19,21H2,2-7H3,(H,42,43).

What are the key properties of 9-hydroxy-5a-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

9-hydroxy-5a-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 622.84 g/mol, XLogP of 7.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-hydroxy-5a-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 162906287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).