(3S,4R,5R,10R,11R,13S,14S,17R)-3,11-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid

C22H34O5 — CID 124903726

About (3S,4R,5R,10R,11R,13S,14S,17R)-3,11-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid

(3S,4R,5R,10R,11R,13S,14S,17R)-3,11-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid (PubChem CID 124903726) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is (3S,4R,5R,10R,11R,13S,14S,17R)-3,11-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R,5R,10R,11R,13S,14S,17R)-3,11-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
• PubChem CID: 124903726
• Molecular Formula: C22H34O5
• Molecular Weight: 378.51 g/mol
• Exact Mass: 378.24
• IUPAC Name: (3S,4R,5R,10R,11R,13S,14S,17R)-3,11-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
• SMILES: C[C@H](O)[C@@H]1CC[C@@H]2C3=C([C@H](O)C[C@@]21C)[C@]1(C)CC[C@H](O)[C@H](C(=O)O)[C@H]1CC3
• InChI: InChI=1S/C22H34O5/c1-11(23)13-6-7-14-12-4-5-15-18(20(26)27)16(24)8-9-21(15,2)19(12)17(25)10-22(13,14)3/h11,13-18,23-25H,4-10H2,1-3H3,(H,26,27)/t11-,13-,14+,15+,16-,17+,18+,21+,22+/m0/s1
• InChIKey: ZHDGKAOGMGOSPM-ISJGVFETSA-N
• XLogP: 2.73
• TPSA: 97.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.51
LogP ≤ 5	2.73
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 (3S,4R,5R,10R,11R,13S,14S,17R)-3,11-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?

The IUPAC name of (3S,4R,5R,10R,11R,13S,14S,17R)-3,11-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid (CID 124903726) is (3S,4R,5R,10R,11R,13S,14S,17R)-3,11-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid.

What is the SMILES notation for (3S,4R,5R,10R,11R,13S,14S,17R)-3,11-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?

The canonical SMILES for (3S,4R,5R,10R,11R,13S,14S,17R)-3,11-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid is C[C@H](O)[C@@H]1CC[C@@H]2C3=C([C@H](O)C[C@@]21C)[C@]1(C)CC[C@H](O)[C@H](C(=O)O)[C@H]1CC3.

What is the InChIKey of (3S,4R,5R,10R,11R,13S,14S,17R)-3,11-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?

The InChIKey is ZHDGKAOGMGOSPM-ISJGVFETSA-N. The full InChI is InChI=1S/C22H34O5/c1-11(23)13-6-7-14-12-4-5-15-18(20(26)27)16(24)8-9-21(15,2)19(12)17(25)10-22(13,14)3/h11,13-18,23-25H,4-10H2,1-3H3,(H,26,27)/t11-,13-,14+,15+,16-,17+,18+,21+,22+/m0/s1.

What are the key properties of (3S,4R,5R,10R,11R,13S,14S,17R)-3,11-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid?

(3S,4R,5R,10R,11R,13S,14S,17R)-3,11-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid has a molecular weight of 378.51 g/mol, XLogP of 2.73, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R,10R,11R,13S,14S,17R)-3,11-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid is sourced from PubChem (CID 124903726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).