[(9R,10S,11S,13S,16R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl] 2-(2-aminophenyl)acetate

C30H36FNO5 — CID 89208588

IUPAC[(9R,10S,11S,13S,16R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl] 2-(2-aminophenyl)acetate
SMILESC[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(=O)Cc3ccccc3N)C[C@]2(C)C1C(=O)CO
InChIInChI=1S/C30H36FNO5/c1-17-12-22-21-9-8-19-14-20(34)10-11-29(19,3)30(21,31)25(15-28(22,2)27(17)24(35)16-33)37-26(36)13-18-6-4-5-7-23(18)32/h4-7,10-11,14,17,21-22,25,27,33H,8-9,12-13,15-16,32H2,1-3H3/t17-,21?,22?,25+,27?,28+,29+,30+/m1/s1
InChIKeyWZHPTWFRJGTCQI-LELBHWMGSA-N
MW509.62 g/mol
LogP4.16
Rot. Bonds5

About [(9R,10S,11S,13S,16R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl] 2-(2-aminophenyl)acetate

[(9R,10S,11S,13S,16R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl] 2-(2-aminophenyl)acetate (PubChem CID 89208588) has the molecular formula C30H36FNO5 and a molecular weight of 509.62 g/mol. Its IUPAC name is [(9R,10S,11S,13S,16R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl] 2-(2-aminophenyl)acetate.

Molecular Properties

Compound Name[(9R,10S,11S,13S,16R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl] 2-(2-aminophenyl)acetate
PubChem CID89208588
Molecular FormulaC30H36FNO5
Molecular Weight509.62 g/mol
Exact Mass509.26
IUPAC Name[(9R,10S,11S,13S,16R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl] 2-(2-aminophenyl)acetate
SMILESC[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(=O)Cc3ccccc3N)C[C@]2(C)C1C(=O)CO
InChIInChI=1S/C30H36FNO5/c1-17-12-22-21-9-8-19-14-20(34)10-11-29(19,3)30(21,31)25(15-28(22,2)27(17)24(35)16-33)37-26(36)13-18-6-4-5-7-23(18)32/h4-7,10-11,14,17,21-22,25,27,33H,8-9,12-13,15-16,32H2,1-3H3/t17-,21?,22?,25+,27?,28+,29+,30+/m1/s1
InChIKeyWZHPTWFRJGTCQI-LELBHWMGSA-N
XLogP4.16
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(9R,10S,11S,13S,16R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl] 2-(2-aminophenyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9R,10S,11S,13S,16R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl] 2-(2-aminophenyl)acetate?
The IUPAC name of [(9R,10S,11S,13S,16R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl] 2-(2-aminophenyl)acetate (CID 89208588) is [(9R,10S,11S,13S,16R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl] 2-(2-aminophenyl)acetate.
What is the SMILES notation for [(9R,10S,11S,13S,16R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl] 2-(2-aminophenyl)acetate?
The canonical SMILES for [(9R,10S,11S,13S,16R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl] 2-(2-aminophenyl)acetate is C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(=O)Cc3ccccc3N)C[C@]2(C)C1C(=O)CO.
What is the InChIKey of [(9R,10S,11S,13S,16R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl] 2-(2-aminophenyl)acetate?
The InChIKey is WZHPTWFRJGTCQI-LELBHWMGSA-N. The full InChI is InChI=1S/C30H36FNO5/c1-17-12-22-21-9-8-19-14-20(34)10-11-29(19,3)30(21,31)25(15-28(22,2)27(17)24(35)16-33)37-26(36)13-18-6-4-5-7-23(18)32/h4-7,10-11,14,17,21-22,25,27,33H,8-9,12-13,15-16,32H2,1-3H3/t17-,21?,22?,25+,27?,28+,29+,30+/m1/s1.
What are the key properties of [(9R,10S,11S,13S,16R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl] 2-(2-aminophenyl)acetate?
[(9R,10S,11S,13S,16R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl] 2-(2-aminophenyl)acetate has a molecular weight of 509.62 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,10S,11S,13S,16R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl] 2-(2-aminophenyl)acetate is sourced from PubChem (CID 89208588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).