(8R,10S,13S)-10-ethyl-13-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-one

C21H32O2 — CID 142612869

About (8R,10S,13S)-10-ethyl-13-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-one

(8R,10S,13S)-10-ethyl-13-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-one (PubChem CID 142612869) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (8R,10S,13S)-10-ethyl-13-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-one.

Molecular Properties

• Compound Name: (8R,10S,13S)-10-ethyl-13-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-one
• PubChem CID: 142612869
• Molecular Formula: C21H32O2
• Molecular Weight: 316.49 g/mol
• Exact Mass: 316.24
• IUPAC Name: (8R,10S,13S)-10-ethyl-13-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-one
• SMILES: CC[C@]12CCC3(CO3)CC1CC[C@@H]1C2CC[C@]2(C)C(=O)CCC12
• InChI: InChI=1S/C21H32O2/c1-3-21-11-10-20(13-23-20)12-14(21)4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)21/h14-17H,3-13H2,1-2H3/t14?,15-,16?,17?,19-,20?,21-/m0/s1
• InChIKey: KIFCWPNQVRLUPI-LKUTWLRVSA-N
• XLogP: 4.76
• TPSA: 29.60 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.49
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,10S,13S)-10-ethyl-13-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-one?

The IUPAC name of (8R,10S,13S)-10-ethyl-13-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-one (CID 142612869) is (8R,10S,13S)-10-ethyl-13-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-one.

What is the SMILES notation for (8R,10S,13S)-10-ethyl-13-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-one?

The canonical SMILES for (8R,10S,13S)-10-ethyl-13-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-one is CC[C@]12CCC3(CO3)CC1CC[C@@H]1C2CC[C@]2(C)C(=O)CCC12.

What is the InChIKey of (8R,10S,13S)-10-ethyl-13-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-one?

The InChIKey is KIFCWPNQVRLUPI-LKUTWLRVSA-N. The full InChI is InChI=1S/C21H32O2/c1-3-21-11-10-20(13-23-20)12-14(21)4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)21/h14-17H,3-13H2,1-2H3/t14?,15-,16?,17?,19-,20?,21-/m0/s1.

What are the key properties of (8R,10S,13S)-10-ethyl-13-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-one?

(8R,10S,13S)-10-ethyl-13-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-one has a molecular weight of 316.49 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,10S,13S)-10-ethyl-13-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-one is sourced from PubChem (CID 142612869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).