ethyl [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] carbonate

C25H30FIO7 — CID 88636762

IUPACethyl [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] carbonate
SMILESCCOC(=O)O[C@]1(C(=O)CI)[C@@H](C)C[C@H]2[C@@H]3CC(=O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C25H30FIO7/c1-5-33-21(32)34-25(20(31)12-27)13(2)8-15-16-10-18(29)17-9-14(28)6-7-22(17,3)24(16,26)19(30)11-23(15,25)4/h6-7,9,13,15-16,19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,19-,22-,23-,24-,25-/m0/s1
InChIKeyMZZXTSSFSDOWAV-BQQPEFQTSA-N
MW588.41 g/mol
LogP3.70
Rot. Bonds4

About ethyl [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] carbonate

ethyl [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] carbonate (PubChem CID 88636762) has the molecular formula C25H30FIO7 and a molecular weight of 588.41 g/mol. Its IUPAC name is ethyl [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] carbonate.

Molecular Properties

Compound Nameethyl [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] carbonate
PubChem CID88636762
Molecular FormulaC25H30FIO7
Molecular Weight588.41 g/mol
Exact Mass588.10
IUPAC Nameethyl [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] carbonate
SMILESCCOC(=O)O[C@]1(C(=O)CI)[C@@H](C)C[C@H]2[C@@H]3CC(=O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C25H30FIO7/c1-5-33-21(32)34-25(20(31)12-27)13(2)8-15-16-10-18(29)17-9-14(28)6-7-22(17,3)24(16,26)19(30)11-23(15,25)4/h6-7,9,13,15-16,19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,19-,22-,23-,24-,25-/m0/s1
InChIKeyMZZXTSSFSDOWAV-BQQPEFQTSA-N
XLogP3.70
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] carbonate with MolForge

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Related Compounds

[(8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] propyl carbonate
CID 70491752
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] methyl carbonate
CID 88636706
[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] pentanoate
CID 70583522
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-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] propanoate
CID 165367270
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 175674351
[(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-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
CID 70586185
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-butoxycarbonyloxyacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] ethyl carbonate
CID 70583287
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-butoxycarbonyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ethyl carbonate
CID 70584476
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 70586017
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
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70585984

Frequently Asked Questions

What is the IUPAC name of ethyl [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] carbonate?
The IUPAC name of ethyl [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] carbonate (CID 88636762) is ethyl [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] carbonate.
What is the SMILES notation for ethyl [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] carbonate?
The canonical SMILES for ethyl [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] carbonate is CCOC(=O)O[C@]1(C(=O)CI)[C@@H](C)C[C@H]2[C@@H]3CC(=O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.
What is the InChIKey of ethyl [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] carbonate?
The InChIKey is MZZXTSSFSDOWAV-BQQPEFQTSA-N. The full InChI is InChI=1S/C25H30FIO7/c1-5-33-21(32)34-25(20(31)12-27)13(2)8-15-16-10-18(29)17-9-14(28)6-7-22(17,3)24(16,26)19(30)11-23(15,25)4/h6-7,9,13,15-16,19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,19-,22-,23-,24-,25-/m0/s1.
What are the key properties of ethyl [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] carbonate?
ethyl [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] carbonate has a molecular weight of 588.41 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3,6-dioxo-8,11,12,14,15,16-hexahydro-7H-cyclopenta[a]phenanthren-17-yl] carbonate is sourced from PubChem (CID 88636762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).