(6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16,17-tetramethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one;formic acid

C22H30F2O4 — CID 143257796

About (6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16,17-tetramethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one;formic acid

(6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16,17-tetramethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one;formic acid (PubChem CID 143257796) has the molecular formula C22H30F2O4 and a molecular weight of 396.47 g/mol. Its IUPAC name is (6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16,17-tetramethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one;formic acid.

Molecular Properties

• Compound Name: (6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16,17-tetramethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one;formic acid
• PubChem CID: 143257796
• Molecular Formula: C22H30F2O4
• Molecular Weight: 396.47 g/mol
• Exact Mass: 396.21
• IUPAC Name: (6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16,17-tetramethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one;formic acid
• SMILES: CC1[C@H](C)CC2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC21C.O=CO
• InChI: InChI=1S/C21H28F2O2.CH2O2/c1-11-7-14-15-9-17(22)16-8-13(24)5-6-20(16,4)21(15,23)18(25)10-19(14,3)12(11)2;2-1-3/h5-6,8,11-12,14-15,17-18,25H,7,9-10H2,1-4H3;1H,(H,2,3)/t11-,12?,14?,15?,17+,18?,19?,20?,21+;/m1./s1
• InChIKey: QRXOOQDAOBTAAZ-JVZSDMEHSA-N
• XLogP: 3.89
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16,17-tetramethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one;formic acid?

The IUPAC name of (6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16,17-tetramethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one;formic acid (CID 143257796) is (6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16,17-tetramethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one;formic acid.

What is the SMILES notation for (6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16,17-tetramethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one;formic acid?

The canonical SMILES for (6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16,17-tetramethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one;formic acid is CC1[C@H](C)CC2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC21C.O=CO.

What is the InChIKey of (6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16,17-tetramethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one;formic acid?

The InChIKey is QRXOOQDAOBTAAZ-JVZSDMEHSA-N. The full InChI is InChI=1S/C21H28F2O2.CH2O2/c1-11-7-14-15-9-17(22)16-8-13(24)5-6-20(16,4)21(15,23)18(25)10-19(14,3)12(11)2;2-1-3/h5-6,8,11-12,14-15,17-18,25H,7,9-10H2,1-4H3;1H,(H,2,3)/t11-,12?,14?,15?,17+,18?,19?,20?,21+;/m1./s1.

What are the key properties of (6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16,17-tetramethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one;formic acid?

(6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16,17-tetramethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one;formic acid has a molecular weight of 396.47 g/mol, XLogP of 3.89, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,16R)-6,9-difluoro-11-hydroxy-10,13,16,17-tetramethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one;formic acid is sourced from PubChem (CID 143257796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).