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

C30H46O2 — CID 91207062

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

5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 91207062) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is 5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: 5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• PubChem CID: 91207062
• Molecular Formula: C30H46O2
• Molecular Weight: 438.70 g/mol
• Exact Mass: 438.35
• IUPAC Name: 5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• SMILES: C=C1CCC2(C)C(CCC3(C)C2CCC2C4C(C(=C)C)CCC4(C(=O)O)CCC23C)C1C
• InChI: InChI=1S/C30H46O2/c1-18(2)21-11-15-30(26(31)32)17-16-28(6)23(25(21)30)8-9-24-27(5)13-10-19(3)20(4)22(27)12-14-29(24,28)7/h20-25H,1,3,8-17H2,2,4-7H3,(H,31,32)
• InChIKey: CFJUZGIJKHVBKB-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.70
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The IUPAC name of 5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 91207062) is 5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

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

The canonical SMILES for 5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is C=C1CCC2(C)C(CCC3(C)C2CCC2C4C(C(=C)C)CCC4(C(=O)O)CCC23C)C1C.

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

The InChIKey is CFJUZGIJKHVBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O2/c1-18(2)21-11-15-30(26(31)32)17-16-28(6)23(25(21)30)8-9-24-27(5)13-10-19(3)20(4)22(27)12-14-29(24,28)7/h20-25H,1,3,8-17H2,2,4-7H3,(H,31,32).

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

5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 438.70 g/mol, XLogP of 7.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5a,5b,8,11a-tetramethyl-9-methylidene-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 91207062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).