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

C27H35FI2O5 — CID 88668948

IUPAC[(8S,9R,10S,13S,14S,17R)-17-(2,2-diiodoacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
SMILESCCCCC(=O)O[C@]1(C(=O)C(I)I)C(C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C
InChIInChI=1S/C27H35FI2O5/c1-5-6-7-21(33)35-27(22(34)23(29)30)15(2)12-19-18-9-8-16-13-17(31)10-11-24(16,3)26(18,28)20(32)14-25(19,27)4/h10-11,13,15,18-20,23,32H,5-9,12,14H2,1-4H3/t15?,18-,19-,20?,24-,25-,26-,27-/m0/s1
InChIKeyJEZXAOUYFKGECF-ICDODZENSA-N
MW712.38 g/mol
LogP5.84
Rot. Bonds6

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

[(8S,9R,10S,13S,14S,17R)-17-(2,2-diiodoacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate (PubChem CID 88668948) has the molecular formula C27H35FI2O5 and a molecular weight of 712.38 g/mol. Its IUPAC name is [(8S,9R,10S,13S,14S,17R)-17-(2,2-diiodoacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate.

Molecular Properties

Compound Name[(8S,9R,10S,13S,14S,17R)-17-(2,2-diiodoacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
PubChem CID88668948
Molecular FormulaC27H35FI2O5
Molecular Weight712.38 g/mol
Exact Mass712.06
IUPAC Name[(8S,9R,10S,13S,14S,17R)-17-(2,2-diiodoacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
SMILESCCCCC(=O)O[C@]1(C(=O)C(I)I)C(C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C
InChIInChI=1S/C27H35FI2O5/c1-5-6-7-21(33)35-27(22(34)23(29)30)15(2)12-19-18-9-8-16-13-17(31)10-11-24(16,3)26(18,28)20(32)14-25(19,27)4/h10-11,13,15,18-20,23,32H,5-9,12,14H2,1-4H3/t15?,18-,19-,20?,24-,25-,26-,27-/m0/s1
InChIKeyJEZXAOUYFKGECF-ICDODZENSA-N
XLogP5.84
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.38
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8S,9R,10S,13S,14S,17R)-17-(2,2-diiodoacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-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
[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
[(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-chloro-2-hydroxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 88801636
[(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
[(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
[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
[17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 23277346
(17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate
CID 23277212
5-O-[(8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 1-O-ethyl pentanedioate
CID 14860765
[(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

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,13S,14S,17R)-17-(2,2-diiodoacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate?
The IUPAC name of [(8S,9R,10S,13S,14S,17R)-17-(2,2-diiodoacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate (CID 88668948) is [(8S,9R,10S,13S,14S,17R)-17-(2,2-diiodoacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-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)-17-(2,2-diiodoacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate?
The canonical SMILES for [(8S,9R,10S,13S,14S,17R)-17-(2,2-diiodoacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate is CCCCC(=O)O[C@]1(C(=O)C(I)I)C(C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C.
What is the InChIKey of [(8S,9R,10S,13S,14S,17R)-17-(2,2-diiodoacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate?
The InChIKey is JEZXAOUYFKGECF-ICDODZENSA-N. The full InChI is InChI=1S/C27H35FI2O5/c1-5-6-7-21(33)35-27(22(34)23(29)30)15(2)12-19-18-9-8-16-13-17(31)10-11-24(16,3)26(18,28)20(32)14-25(19,27)4/h10-11,13,15,18-20,23,32H,5-9,12,14H2,1-4H3/t15?,18-,19-,20?,24-,25-,26-,27-/m0/s1.
What are the key properties of [(8S,9R,10S,13S,14S,17R)-17-(2,2-diiodoacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate?
[(8S,9R,10S,13S,14S,17R)-17-(2,2-diiodoacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate has a molecular weight of 712.38 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,13S,14S,17R)-17-(2,2-diiodoacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate is sourced from PubChem (CID 88668948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).