(8R,9S,13S,14S)-3-fluorosulfonyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene

C18H21FO4S — CID 138664399

IUPAC(8R,9S,13S,14S)-3-fluorosulfonyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
SMILESC[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)F)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C18H21FO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
InChIKeyMLHDLAKVAFZNBN-CBZIJGRNSA-N
MW352.43 g/mol
LogP3.70
Rot. Bonds2

About (8R,9S,13S,14S)-3-fluorosulfonyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene

(8R,9S,13S,14S)-3-fluorosulfonyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene (PubChem CID 138664399) has the molecular formula C18H21FO4S and a molecular weight of 352.43 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-fluorosulfonyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-fluorosulfonyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
PubChem CID138664399
Molecular FormulaC18H21FO4S
Molecular Weight352.43 g/mol
Exact Mass352.11
IUPAC Name(8R,9S,13S,14S)-3-fluorosulfonyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
SMILESC[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)F)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C18H21FO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
InChIKeyMLHDLAKVAFZNBN-CBZIJGRNSA-N
XLogP3.70
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 ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-fluorosulfonyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene?
The IUPAC name of (8R,9S,13S,14S)-3-fluorosulfonyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene (CID 138664399) is (8R,9S,13S,14S)-3-fluorosulfonyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8R,9S,13S,14S)-3-fluorosulfonyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8R,9S,13S,14S)-3-fluorosulfonyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene is C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)F)cc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,13S,14S)-3-fluorosulfonyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene?
The InChIKey is MLHDLAKVAFZNBN-CBZIJGRNSA-N. The full InChI is InChI=1S/C18H21FO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-3-fluorosulfonyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene?
(8R,9S,13S,14S)-3-fluorosulfonyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene has a molecular weight of 352.43 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-fluorosulfonyloxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 138664399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).