[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate

C29H36F4O7 — CID 70542469

IUPAC[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
SMILESCCCCC(=O)O[C@]1(C(=O)CO)C(C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(OC(=O)C(F)(F)F)C[C@@]21C
InChIInChI=1S/C29H36F4O7/c1-5-6-7-23(37)40-28(21(36)15-34)16(2)12-20-19-9-8-17-13-18(35)10-11-25(17,3)27(19,30)22(14-26(20,28)4)39-24(38)29(31,32)33/h10-11,13,16,19-20,22,34H,5-9,12,14-15H2,1-4H3/t16?,19-,20-,22?,25-,26-,27-,28-/m0/s1
InChIKeyXJQFANLFZJRSFV-KZHMIXBWSA-N
MW572.59 g/mol
LogP4.75
Rot. Bonds7

About [(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate

[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate (PubChem CID 70542469) has the molecular formula C29H36F4O7 and a molecular weight of 572.59 g/mol. Its IUPAC name is [(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate.

Molecular Properties

Compound Name[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
PubChem CID70542469
Molecular FormulaC29H36F4O7
Molecular Weight572.59 g/mol
Exact Mass572.24
IUPAC Name[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
SMILESCCCCC(=O)O[C@]1(C(=O)CO)C(C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(OC(=O)C(F)(F)F)C[C@@]21C
InChIInChI=1S/C29H36F4O7/c1-5-6-7-23(37)40-28(21(36)15-34)16(2)12-20-19-9-8-17-13-18(35)10-11-25(17,3)27(19,30)22(14-26(20,28)4)39-24(38)29(31,32)33/h10-11,13,16,19-20,22,34H,5-9,12,14-15H2,1-4H3/t16?,19-,20-,22?,25-,26-,27-,28-/m0/s1
InChIKeyXJQFANLFZJRSFV-KZHMIXBWSA-N
XLogP4.75
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.59
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate with MolForge

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Related Compounds

[(11S,16S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 12877435
[(8S,9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 76973521
[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] 2,2,2-trifluoroacetate
CID 68517912
[(8S,9R,10S,11S,13S,14R,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 125181195
[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 67924445
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 3084694
[2-[(8R,9S,10S,11S,13S,14R,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 124900821
butyl [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] carbonate
CID 56608983
[[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl]oxy-hydroxy-pentanoyloxymethyl] pentanoate
CID 88756061
[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 88801674
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-butanoyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexadecanoate
CID 165367309
[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] butanoate;propanoic acid
CID 66601293

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate?
The IUPAC name of [(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate (CID 70542469) is [(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate.
What is the SMILES notation for [(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate?
The canonical SMILES for [(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate is CCCCC(=O)O[C@]1(C(=O)CO)C(C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(OC(=O)C(F)(F)F)C[C@@]21C.
What is the InChIKey of [(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate?
The InChIKey is XJQFANLFZJRSFV-KZHMIXBWSA-N. The full InChI is InChI=1S/C29H36F4O7/c1-5-6-7-23(37)40-28(21(36)15-34)16(2)12-20-19-9-8-17-13-18(35)10-11-25(17,3)27(19,30)22(14-26(20,28)4)39-24(38)29(31,32)33/h10-11,13,16,19-20,22,34H,5-9,12,14-15H2,1-4H3/t16?,19-,20-,22?,25-,26-,27-,28-/m0/s1.
What are the key properties of [(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate?
[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate has a molecular weight of 572.59 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate is sourced from PubChem (CID 70542469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).