[(8S,9S,11S,13S,14S)-11-fluoro-17-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate

C18H21FO4S — CID 15513557

IUPAC[(8S,9S,11S,13S,14S)-11-fluoro-17-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(c1)CC[C@H]1[C@@H]3CCC(=O)[C@H]3C[C@H](F)[C@H]21
InChIInChI=1S/C18H21FO4S/c1-24(21,22)23-11-3-5-12-10(8-11)2-4-14-13-6-7-17(20)15(13)9-16(19)18(12)14/h3,5,8,13-16,18H,2,4,6-7,9H2,1H3/t13-,14-,15-,16-,18+/m0/s1
InChIKeyZFOFRQLYANAWPK-IQWQSGHPSA-N
MW352.43 g/mol
LogP3.01
Rot. Bonds2

About [(8S,9S,11S,13S,14S)-11-fluoro-17-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate

[(8S,9S,11S,13S,14S)-11-fluoro-17-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate (PubChem CID 15513557) has the molecular formula C18H21FO4S and a molecular weight of 352.43 g/mol. Its IUPAC name is [(8S,9S,11S,13S,14S)-11-fluoro-17-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(8S,9S,11S,13S,14S)-11-fluoro-17-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate
PubChem CID15513557
Molecular FormulaC18H21FO4S
Molecular Weight352.43 g/mol
Exact Mass352.11
IUPAC Name[(8S,9S,11S,13S,14S)-11-fluoro-17-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2c(c1)CC[C@H]1[C@@H]3CCC(=O)[C@H]3C[C@H](F)[C@H]21
InChIInChI=1S/C18H21FO4S/c1-24(21,22)23-11-3-5-12-10(8-11)2-4-14-13-6-7-17(20)15(13)9-16(19)18(12)14/h3,5,8,13-16,18H,2,4,6-7,9H2,1H3/t13-,14-,15-,16-,18+/m0/s1
InChIKeyZFOFRQLYANAWPK-IQWQSGHPSA-N
XLogP3.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(8S,9S,11S,13S,14S)-11-fluoro-17-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate with MolForge

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Related Compounds

[(8S,9S,13R,14S,17S)-13-methyl-3-methylsulfonyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] methanesulfonate
CID 98564597
[(8R,9S,13S,14S,16S)-16-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
CID 10093577
[(8R,9S,13S,14S,17R)-16-fluoro-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 91589139
[(8S,9S,13S,14S,17R)-13,17-dimethyl-17-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
CID 174178390
(8S,9S,13S,14S)-3-hydroxy-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 21118274
(13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) sulfate
CID 25202424
[(2S)-6-methylsulfonyloxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl methanesulfonate
CID 124636781
[(9S,13S,14R)-17-oxo-6,9,11,12,13,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 57369540
(9S,14S,17S)-3-fluorosulfonyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 130224153
3-methoxy-16-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 123535129
[(8R,9S,13S,14R)-13-methyl-15-methylidene-17-oxo-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] N-methylsulfamate
CID 70002572
[(8R,9S,13S,14S,16R,17R)-16,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-diethylsulfamate
CID 15340500

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,11S,13S,14S)-11-fluoro-17-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate?
The IUPAC name of [(8S,9S,11S,13S,14S)-11-fluoro-17-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate (CID 15513557) is [(8S,9S,11S,13S,14S)-11-fluoro-17-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate.
What is the SMILES notation for [(8S,9S,11S,13S,14S)-11-fluoro-17-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate?
The canonical SMILES for [(8S,9S,11S,13S,14S)-11-fluoro-17-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate is CS(=O)(=O)Oc1ccc2c(c1)CC[C@H]1[C@@H]3CCC(=O)[C@H]3C[C@H](F)[C@H]21.
What is the InChIKey of [(8S,9S,11S,13S,14S)-11-fluoro-17-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate?
The InChIKey is ZFOFRQLYANAWPK-IQWQSGHPSA-N. The full InChI is InChI=1S/C18H21FO4S/c1-24(21,22)23-11-3-5-12-10(8-11)2-4-14-13-6-7-17(20)15(13)9-16(19)18(12)14/h3,5,8,13-16,18H,2,4,6-7,9H2,1H3/t13-,14-,15-,16-,18+/m0/s1.
What are the key properties of [(8S,9S,11S,13S,14S)-11-fluoro-17-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate?
[(8S,9S,11S,13S,14S)-11-fluoro-17-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate has a molecular weight of 352.43 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,11S,13S,14S)-11-fluoro-17-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] methanesulfonate is sourced from PubChem (CID 15513557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).