3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxospiro[1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]propanoic acid

C24H32O4 — CID 70479014

About 3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxospiro[1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]propanoic acid

3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxospiro[1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]propanoic acid (PubChem CID 70479014) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is 3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxospiro[1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxospiro[1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]propanoic acid
• PubChem CID: 70479014
• Molecular Formula: C24H32O4
• Molecular Weight: 384.52 g/mol
• Exact Mass: 384.23
• IUPAC Name: 3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxospiro[1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]propanoic acid
• SMILES: C[C@]12CC3(CC3)C(=O)C=C1C=CC1C2CC[C@@]2(C)C1CC[C@@]2(O)CCC(=O)O
• InChI: InChI=1S/C24H32O4/c1-21-14-23(11-12-23)19(25)13-15(21)3-4-16-17(21)5-8-22(2)18(16)6-9-24(22,28)10-7-20(26)27/h3-4,13,16-18,28H,5-12,14H2,1-2H3,(H,26,27)/t16?,17?,18?,21-,22-,24+/m0/s1
• InChIKey: SRZNCIBRBJURSH-NJWMONKGSA-N
• XLogP: 4.28
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.52
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxospiro[1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]propanoic acid?

The IUPAC name of 3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxospiro[1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]propanoic acid (CID 70479014) is 3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxospiro[1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]propanoic acid.

What is the SMILES notation for 3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxospiro[1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]propanoic acid?

The canonical SMILES for 3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxospiro[1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]propanoic acid is C[C@]12CC3(CC3)C(=O)C=C1C=CC1C2CC[C@@]2(C)C1CC[C@@]2(O)CCC(=O)O.

What is the InChIKey of 3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxospiro[1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]propanoic acid?

The InChIKey is SRZNCIBRBJURSH-NJWMONKGSA-N. The full InChI is InChI=1S/C24H32O4/c1-21-14-23(11-12-23)19(25)13-15(21)3-4-16-17(21)5-8-22(2)18(16)6-9-24(22,28)10-7-20(26)27/h3-4,13,16-18,28H,5-12,14H2,1-2H3,(H,26,27)/t16?,17?,18?,21-,22-,24+/m0/s1.

What are the key properties of 3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxospiro[1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]propanoic acid?

3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxospiro[1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]propanoic acid has a molecular weight of 384.52 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxospiro[1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]propanoic acid is sourced from PubChem (CID 70479014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).