3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one

C29H39FN2O3 — CID 137354801

About 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one

3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one (PubChem CID 137354801) has the molecular formula C29H39FN2O3 and a molecular weight of 482.64 g/mol. Its IUPAC name is 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one
• PubChem CID: 137354801
• Molecular Formula: C29H39FN2O3
• Molecular Weight: 482.64 g/mol
• Exact Mass: 482.29
• IUPAC Name: 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one
• SMILES: C[C@]12CCC3c4cccc(F)c4CCC3C1C(CCC(=O)N1CCC3(CCOCC3)C1)C/C2=N\O
• InChI: InChI=1S/C29H39FN2O3/c1-28-10-9-21-20-3-2-4-24(30)22(20)6-7-23(21)27(28)19(17-25(28)31-34)5-8-26(33)32-14-11-29(18-32)12-15-35-16-13-29/h2-4,19,21,23,27,34H,5-18H2,1H3/b31-25+/t19?,21?,23?,27?,28-/m1/s1
• InChIKey: XMPQNCFPAFWOOM-LZWCISOSSA-N
• XLogP: 5.55
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.64
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one?

The IUPAC name of 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one (CID 137354801) is 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one.

What is the SMILES notation for 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one?

The canonical SMILES for 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one is C[C@]12CCC3c4cccc(F)c4CCC3C1C(CCC(=O)N1CCC3(CCOCC3)C1)C/C2=N\O.

What is the InChIKey of 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one?

The InChIKey is XMPQNCFPAFWOOM-LZWCISOSSA-N. The full InChI is InChI=1S/C29H39FN2O3/c1-28-10-9-21-20-3-2-4-24(30)22(20)6-7-23(21)27(28)19(17-25(28)31-34)5-8-26(33)32-14-11-29(18-32)12-15-35-16-13-29/h2-4,19,21,23,27,34H,5-18H2,1H3/b31-25+/t19?,21?,23?,27?,28-/m1/s1.

What are the key properties of 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one?

3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one has a molecular weight of 482.64 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(13S,15R,17E)-4-fluoro-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)propan-1-one is sourced from PubChem (CID 137354801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).