(8S,9S,10R,13S,14S,17S)-17-(3,3-difluoroprop-2-enoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C22H28F2O2 — CID 154109681

About (8S,9S,10R,13S,14S,17S)-17-(3,3-difluoroprop-2-enoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S,17S)-17-(3,3-difluoroprop-2-enoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 154109681) has the molecular formula C22H28F2O2 and a molecular weight of 362.46 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-17-(3,3-difluoroprop-2-enoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,9S,10R,13S,14S,17S)-17-(3,3-difluoroprop-2-enoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 154109681
• Molecular Formula: C22H28F2O2
• Molecular Weight: 362.46 g/mol
• Exact Mass: 362.21
• IUPAC Name: (8S,9S,10R,13S,14S,17S)-17-(3,3-difluoroprop-2-enoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)C=C(F)F
• InChI: InChI=1S/C22H28F2O2/c1-21-9-7-14(25)11-13(21)3-4-15-16-5-6-18(19(26)12-20(23)24)22(16,2)10-8-17(15)21/h11-12,15-18H,3-10H2,1-2H3/t15-,16-,17-,18+,21-,22-/m0/s1
• InChIKey: ZWPWUXCYQUSCLG-VABCKDIBSA-N
• XLogP: 5.48
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.46
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-17-(3,3-difluoroprop-2-enoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,9S,10R,13S,14S,17S)-17-(3,3-difluoroprop-2-enoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 154109681) is (8S,9S,10R,13S,14S,17S)-17-(3,3-difluoroprop-2-enoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-17-(3,3-difluoroprop-2-enoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,9S,10R,13S,14S,17S)-17-(3,3-difluoroprop-2-enoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)C=C(F)F.

What is the InChIKey of (8S,9S,10R,13S,14S,17S)-17-(3,3-difluoroprop-2-enoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is ZWPWUXCYQUSCLG-VABCKDIBSA-N. The full InChI is InChI=1S/C22H28F2O2/c1-21-9-7-14(25)11-13(21)3-4-15-16-5-6-18(19(26)12-20(23)24)22(16,2)10-8-17(15)21/h11-12,15-18H,3-10H2,1-2H3/t15-,16-,17-,18+,21-,22-/m0/s1.

What are the key properties of (8S,9S,10R,13S,14S,17S)-17-(3,3-difluoroprop-2-enoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

(8S,9S,10R,13S,14S,17S)-17-(3,3-difluoroprop-2-enoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 362.46 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13S,14S,17S)-17-(3,3-difluoroprop-2-enoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 154109681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).