(17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid

C23H30O7 — CID 121323590

About (17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid

(17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 121323590) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is (17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

• Compound Name: (17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
• PubChem CID: 121323590
• Molecular Formula: C23H30O7
• Molecular Weight: 418.49 g/mol
• Exact Mass: 418.20
• IUPAC Name: (17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
• SMILES: CCOC(=O)O[C@]1(C(=O)O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
• InChI: InChI=1S/C23H30O7/c1-4-29-20(28)30-23(19(26)27)10-8-16-15-6-5-13-11-14(24)7-9-21(13,2)18(15)17(25)12-22(16,23)3/h7,9,11,15-18,25H,4-6,8,10,12H2,1-3H3,(H,26,27)/t15?,16?,17?,18?,21?,22?,23-/m0/s1
• InChIKey: CCMMQGHLQQKWOY-MMVPOFHWSA-N
• XLogP: 3.26
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.49
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid?

The IUPAC name of (17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid (CID 121323590) is (17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid.

What is the SMILES notation for (17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid?

The canonical SMILES for (17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid is CCOC(=O)O[C@]1(C(=O)O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C.

What is the InChIKey of (17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid?

The InChIKey is CCMMQGHLQQKWOY-MMVPOFHWSA-N. The full InChI is InChI=1S/C23H30O7/c1-4-29-20(28)30-23(19(26)27)10-8-16-15-6-5-13-11-14(24)7-9-21(13,2)18(15)17(25)12-22(16,23)3/h7,9,11,15-18,25H,4-6,8,10,12H2,1-3H3,(H,26,27)/t15?,16?,17?,18?,21?,22?,23-/m0/s1.

What are the key properties of (17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid?

(17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 418.49 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 121323590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).