[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-methyl-5-(3-methylbutoxy)-4-oxohexanoate

C34H49FO7 — CID 123914915

IUPAC[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-methyl-5-(3-methylbutoxy)-4-oxohexanoate
SMILESCC(C)CCOC(C)(C)C(=O)CCC(=O)OCC(=O)C1C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
InChIInChI=1S/C34H49FO7/c1-20(2)13-15-42-31(4,5)27(38)10-11-29(40)41-19-26(37)30-21(3)16-25-24-9-8-22-17-23(36)12-14-33(22,7)34(24,35)28(39)18-32(25,30)6/h12,14,17,20-21,24-25,28,30,39H,8-11,13,15-16,18-19H2,1-7H3
InChIKeyZTHFUABGWIXGSH-UHFFFAOYSA-N
MW588.76 g/mol
LogP5.52
Rot. Bonds11

About [2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-methyl-5-(3-methylbutoxy)-4-oxohexanoate

[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-methyl-5-(3-methylbutoxy)-4-oxohexanoate (PubChem CID 123914915) has the molecular formula C34H49FO7 and a molecular weight of 588.76 g/mol. Its IUPAC name is [2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-methyl-5-(3-methylbutoxy)-4-oxohexanoate.

Molecular Properties

Compound Name[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-methyl-5-(3-methylbutoxy)-4-oxohexanoate
PubChem CID123914915
Molecular FormulaC34H49FO7
Molecular Weight588.76 g/mol
Exact Mass588.35
IUPAC Name[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-methyl-5-(3-methylbutoxy)-4-oxohexanoate
SMILESCC(C)CCOC(C)(C)C(=O)CCC(=O)OCC(=O)C1C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
InChIInChI=1S/C34H49FO7/c1-20(2)13-15-42-31(4,5)27(38)10-11-29(40)41-19-26(37)30-21(3)16-25-24-9-8-22-17-23(36)12-14-33(22,7)34(24,35)28(39)18-32(25,30)6/h12,14,17,20-21,24-25,28,30,39H,8-11,13,15-16,18-19H2,1-7H3
InChIKeyZTHFUABGWIXGSH-UHFFFAOYSA-N
XLogP5.52
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.76
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-methyl-5-(3-methylbutoxy)-4-oxohexanoate with MolForge

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Launch Full Analysis

Related Compounds

(8S,9R,10S,11S,13S,14R,16R,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 51546411
(8S,9R,10S,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 11811331
1-O-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 4-O-[2-[(9R,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
CID 129292319
(8S,9S,10S,11S,13S,14R,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 129373527
3-[(8S,9R,10S,11S,13S,16R,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-oxopropanenitrile
CID 143318240
3-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-3-oxopropanenitrile
CID 18386893
S-(fluoromethyl) (9S,16R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
CID 87688694
2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetamide
CID 70555931
1-O-[2-(3,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-O-[[4-[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]oxymethyl] butanedioate
CID 123603765
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate;tungsten
CID 87673360
[2-[(6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate
CID 6454234
2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyacetic acid
CID 131698429

Frequently Asked Questions

What is the IUPAC name of [2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-methyl-5-(3-methylbutoxy)-4-oxohexanoate?
The IUPAC name of [2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-methyl-5-(3-methylbutoxy)-4-oxohexanoate (CID 123914915) is [2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-methyl-5-(3-methylbutoxy)-4-oxohexanoate.
What is the SMILES notation for [2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-methyl-5-(3-methylbutoxy)-4-oxohexanoate?
The canonical SMILES for [2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-methyl-5-(3-methylbutoxy)-4-oxohexanoate is CC(C)CCOC(C)(C)C(=O)CCC(=O)OCC(=O)C1C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C.
What is the InChIKey of [2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-methyl-5-(3-methylbutoxy)-4-oxohexanoate?
The InChIKey is ZTHFUABGWIXGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49FO7/c1-20(2)13-15-42-31(4,5)27(38)10-11-29(40)41-19-26(37)30-21(3)16-25-24-9-8-22-17-23(36)12-14-33(22,7)34(24,35)28(39)18-32(25,30)6/h12,14,17,20-21,24-25,28,30,39H,8-11,13,15-16,18-19H2,1-7H3.
What are the key properties of [2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-methyl-5-(3-methylbutoxy)-4-oxohexanoate?
[2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-methyl-5-(3-methylbutoxy)-4-oxohexanoate has a molecular weight of 588.76 g/mol, XLogP of 5.52, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 5-methyl-5-(3-methylbutoxy)-4-oxohexanoate is sourced from PubChem (CID 123914915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).