(3aS,5aS,5bR,7R,11aR)-7-hydroxy-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid

C30H44O6 — CID 137326754

About (3aS,5aS,5bR,7R,11aR)-7-hydroxy-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid

(3aS,5aS,5bR,7R,11aR)-7-hydroxy-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid (PubChem CID 137326754) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is (3aS,5aS,5bR,7R,11aR)-7-hydroxy-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid.

Molecular Properties

• Compound Name: (3aS,5aS,5bR,7R,11aR)-7-hydroxy-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid
• PubChem CID: 137326754
• Molecular Formula: C30H44O6
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.31
• IUPAC Name: (3aS,5aS,5bR,7R,11aR)-7-hydroxy-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid
• SMILES: C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(CCC4[C@@]5(C)CCC(=O)C(C)(C)C5[C@H](O)C[C@]43C)C12
• InChI: InChI=1S/C30H44O6/c1-16(2)17-9-12-29(24(33)34)13-14-30(25(35)36)18(22(17)29)7-8-20-27(5)11-10-21(32)26(3,4)23(27)19(31)15-28(20,30)6/h17-20,22-23,31H,1,7-15H2,2-6H3,(H,33,34)(H,35,36)/t17?,18?,19-,20?,22?,23?,27-,28-,29+,30-/m1/s1
• InChIKey: BLMDUACVPBWIGN-WXCOCYICSA-N
• XLogP: 5.33
• TPSA: 111.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,5bR,7R,11aR)-7-hydroxy-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid?

The IUPAC name of (3aS,5aS,5bR,7R,11aR)-7-hydroxy-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid (CID 137326754) is (3aS,5aS,5bR,7R,11aR)-7-hydroxy-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid.

What is the SMILES notation for (3aS,5aS,5bR,7R,11aR)-7-hydroxy-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid?

The canonical SMILES for (3aS,5aS,5bR,7R,11aR)-7-hydroxy-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid is C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(CCC4[C@@]5(C)CCC(=O)C(C)(C)C5[C@H](O)C[C@]43C)C12.

What is the InChIKey of (3aS,5aS,5bR,7R,11aR)-7-hydroxy-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid?

The InChIKey is BLMDUACVPBWIGN-WXCOCYICSA-N. The full InChI is InChI=1S/C30H44O6/c1-16(2)17-9-12-29(24(33)34)13-14-30(25(35)36)18(22(17)29)7-8-20-27(5)11-10-21(32)26(3,4)23(27)19(31)15-28(20,30)6/h17-20,22-23,31H,1,7-15H2,2-6H3,(H,33,34)(H,35,36)/t17?,18?,19-,20?,22?,23?,27-,28-,29+,30-/m1/s1.

What are the key properties of (3aS,5aS,5bR,7R,11aR)-7-hydroxy-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid?

(3aS,5aS,5bR,7R,11aR)-7-hydroxy-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid has a molecular weight of 500.68 g/mol, XLogP of 5.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,5aS,5bR,7R,11aR)-7-hydroxy-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a,5a-dicarboxylic acid is sourced from PubChem (CID 137326754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).