4-[(8R,9R,10R,13S,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid

C26H34O5 — CID 57032728

About 4-[(8R,9R,10R,13S,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid

4-[(8R,9R,10R,13S,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid (PubChem CID 57032728) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is 4-[(8R,9R,10R,13S,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(8R,9R,10R,13S,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid
• PubChem CID: 57032728
• Molecular Formula: C26H34O5
• Molecular Weight: 426.55 g/mol
• Exact Mass: 426.24
• IUPAC Name: 4-[(8R,9R,10R,13S,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid
• SMILES: C[C@]12CCC(O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(O)(c3ccc(C(=O)O)cc3)CC[C@@]12O
• InChI: InChI=1S/C26H34O5/c1-23-11-9-19(27)15-18(23)7-8-21-20(23)10-12-24(2)25(30,13-14-26(21,24)31)17-5-3-16(4-6-17)22(28)29/h3-7,19-21,27,30-31H,8-15H2,1-2H3,(H,28,29)/t19?,20-,21-,23+,24-,25?,26-/m1/s1
• InChIKey: BXFFBTMCDXVPJY-DTFDEVDLSA-N
• XLogP: 4.01
• TPSA: 97.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.55
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
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 4-[(8R,9R,10R,13S,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid?

The IUPAC name of 4-[(8R,9R,10R,13S,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid (CID 57032728) is 4-[(8R,9R,10R,13S,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid.

What is the SMILES notation for 4-[(8R,9R,10R,13S,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid?

The canonical SMILES for 4-[(8R,9R,10R,13S,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid is C[C@]12CCC(O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)C(O)(c3ccc(C(=O)O)cc3)CC[C@@]12O.

What is the InChIKey of 4-[(8R,9R,10R,13S,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid?

The InChIKey is BXFFBTMCDXVPJY-DTFDEVDLSA-N. The full InChI is InChI=1S/C26H34O5/c1-23-11-9-19(27)15-18(23)7-8-21-20(23)10-12-24(2)25(30,13-14-26(21,24)31)17-5-3-16(4-6-17)22(28)29/h3-7,19-21,27,30-31H,8-15H2,1-2H3,(H,28,29)/t19?,20-,21-,23+,24-,25?,26-/m1/s1.

What are the key properties of 4-[(8R,9R,10R,13S,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid?

4-[(8R,9R,10R,13S,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid has a molecular weight of 426.55 g/mol, XLogP of 4.01, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(8R,9R,10R,13S,14R)-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzoic acid is sourced from PubChem (CID 57032728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).