9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-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]chrysene-3a-carboxylic acid

C39H54O4 — CID 6368501

About 9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-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]chrysene-3a-carboxylic acid

9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-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]chrysene-3a-carboxylic acid (PubChem CID 6368501) has the molecular formula C39H54O4 and a molecular weight of 586.86 g/mol. Its IUPAC name is 9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-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]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: 9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-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]chrysene-3a-carboxylic acid
• PubChem CID: 6368501
• Molecular Formula: C39H54O4
• Molecular Weight: 586.86 g/mol
• Exact Mass: 586.40
• IUPAC Name: 9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-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]chrysene-3a-carboxylic acid
• SMILES: C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(C(=O)/C=C/c6ccc(O)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C39H54O4/c1-24(2)27-16-21-39(34(42)43)23-22-37(6)29(33(27)39)13-15-32-36(5)19-17-28(35(3,4)31(36)18-20-38(32,37)7)30(41)14-10-25-8-11-26(40)12-9-25/h8-12,14,27-29,31-33,40H,1,13,15-23H2,2-7H3,(H,42,43)/b14-10+
• InChIKey: REILSQVUDFCUDB-GXDHUFHOSA-N
• XLogP: 9.33
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.86
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-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]chrysene-3a-carboxylic acid?

The IUPAC name of 9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-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]chrysene-3a-carboxylic acid (CID 6368501) is 9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-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]chrysene-3a-carboxylic acid.

What is the SMILES notation for 9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-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]chrysene-3a-carboxylic acid?

The canonical SMILES for 9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-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]chrysene-3a-carboxylic acid is C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(C(=O)/C=C/c6ccc(O)cc6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-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]chrysene-3a-carboxylic acid?

The InChIKey is REILSQVUDFCUDB-GXDHUFHOSA-N. The full InChI is InChI=1S/C39H54O4/c1-24(2)27-16-21-39(34(42)43)23-22-37(6)29(33(27)39)13-15-32-36(5)19-17-28(35(3,4)31(36)18-20-38(32,37)7)30(41)14-10-25-8-11-26(40)12-9-25/h8-12,14,27-29,31-33,40H,1,13,15-23H2,2-7H3,(H,42,43)/b14-10+.

What are the key properties of 9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-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]chrysene-3a-carboxylic acid?

9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-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]chrysene-3a-carboxylic acid has a molecular weight of 586.86 g/mol, XLogP of 9.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-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]chrysene-3a-carboxylic acid is sourced from PubChem (CID 6368501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).