(3S,7S)-3-methoxy-7,10,13-trimethyl-17-(1,1,1-trifluoropropan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C24H37F3O — CID 159296017

About (3S,7S)-3-methoxy-7,10,13-trimethyl-17-(1,1,1-trifluoropropan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(3S,7S)-3-methoxy-7,10,13-trimethyl-17-(1,1,1-trifluoropropan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 159296017) has the molecular formula C24H37F3O and a molecular weight of 398.55 g/mol. Its IUPAC name is (3S,7S)-3-methoxy-7,10,13-trimethyl-17-(1,1,1-trifluoropropan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (3S,7S)-3-methoxy-7,10,13-trimethyl-17-(1,1,1-trifluoropropan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 159296017
• Molecular Formula: C24H37F3O
• Molecular Weight: 398.55 g/mol
• Exact Mass: 398.28
• IUPAC Name: (3S,7S)-3-methoxy-7,10,13-trimethyl-17-(1,1,1-trifluoropropan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CO[C@H]1CCC2(C)C(=CC(C)C3C2CCC2(C)C3CCC2C(C)C(F)(F)F)C1
• InChI: InChI=1S/C24H37F3O/c1-14-12-16-13-17(28-5)8-10-22(16,3)20-9-11-23(4)18(15(2)24(25,26)27)6-7-19(23)21(14)20/h12,14-15,17-21H,6-11,13H2,1-5H3/t14?,15?,17-,18?,19?,20?,21?,22?,23?/m0/s1
• InChIKey: LASPPFNZMJCKHK-KVJZFKOCSA-N
• XLogP: 7.02
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.55
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-3-methoxy-7,10,13-trimethyl-17-(1,1,1-trifluoropropan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (3S,7S)-3-methoxy-7,10,13-trimethyl-17-(1,1,1-trifluoropropan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 159296017) is (3S,7S)-3-methoxy-7,10,13-trimethyl-17-(1,1,1-trifluoropropan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (3S,7S)-3-methoxy-7,10,13-trimethyl-17-(1,1,1-trifluoropropan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (3S,7S)-3-methoxy-7,10,13-trimethyl-17-(1,1,1-trifluoropropan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CO[C@H]1CCC2(C)C(=CC(C)C3C2CCC2(C)C3CCC2C(C)C(F)(F)F)C1.

What is the InChIKey of (3S,7S)-3-methoxy-7,10,13-trimethyl-17-(1,1,1-trifluoropropan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is LASPPFNZMJCKHK-KVJZFKOCSA-N. The full InChI is InChI=1S/C24H37F3O/c1-14-12-16-13-17(28-5)8-10-22(16,3)20-9-11-23(4)18(15(2)24(25,26)27)6-7-19(23)21(14)20/h12,14-15,17-21H,6-11,13H2,1-5H3/t14?,15?,17-,18?,19?,20?,21?,22?,23?/m0/s1.

What are the key properties of (3S,7S)-3-methoxy-7,10,13-trimethyl-17-(1,1,1-trifluoropropan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

(3S,7S)-3-methoxy-7,10,13-trimethyl-17-(1,1,1-trifluoropropan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 398.55 g/mol, XLogP of 7.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-3-methoxy-7,10,13-trimethyl-17-(1,1,1-trifluoropropan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 159296017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).