3-[(6R,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid

C24H36O4 — CID 70617841

About 3-[(6R,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid

3-[(6R,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (PubChem CID 70617841) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is 3-[(6R,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(6R,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
• PubChem CID: 70617841
• Molecular Formula: C24H36O4
• Molecular Weight: 388.55 g/mol
• Exact Mass: 388.26
• IUPAC Name: 3-[(6R,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
• SMILES: CC[C@@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@]3(O)CCC(=O)O)[C@@]2(C)CCC(=O)C=C12
• InChI: InChI=1S/C24H36O4/c1-4-15-13-17-18(22(2)9-5-16(25)14-20(15)22)6-10-23(3)19(17)7-11-24(23,28)12-8-21(26)27/h14-15,17-19,28H,4-13H2,1-3H3,(H,26,27)/t15-,17-,18+,19+,22-,23+,24-/m1/s1
• InChIKey: WIYLNXLRDDQYQF-OCJMCRAOSA-N
• XLogP: 4.75
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.55
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(6R,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?

The IUPAC name of 3-[(6R,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (CID 70617841) is 3-[(6R,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid.

What is the SMILES notation for 3-[(6R,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?

The canonical SMILES for 3-[(6R,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid is CC[C@@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@]3(O)CCC(=O)O)[C@@]2(C)CCC(=O)C=C12.

What is the InChIKey of 3-[(6R,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?

The InChIKey is WIYLNXLRDDQYQF-OCJMCRAOSA-N. The full InChI is InChI=1S/C24H36O4/c1-4-15-13-17-18(22(2)9-5-16(25)14-20(15)22)6-10-23(3)19(17)7-11-24(23,28)12-8-21(26)27/h14-15,17-19,28H,4-13H2,1-3H3,(H,26,27)/t15-,17-,18+,19+,22-,23+,24-/m1/s1.

What are the key properties of 3-[(6R,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid?

3-[(6R,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid has a molecular weight of 388.55 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6R,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid is sourced from PubChem (CID 70617841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).