(8S,9S,10R,13S,14S)-3-fluorosulfonyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

C19H27FO3S — CID 57279493

IUPAC(8S,9S,10R,13S,14S)-3-fluorosulfonyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC=C3C=C(OS(=O)(=O)F)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H27FO3S/c1-18-9-3-4-16(18)15-6-5-13-12-14(23-24(20,21)22)7-11-19(13,2)17(15)8-10-18/h5,12,15-17H,3-4,6-11H2,1-2H3/t15-,16-,17-,18-,19-/m0/s1
InChIKeyQWNYANSONPVITN-VMXHOPILSA-N
MW354.49 g/mol
LogP5.06
Rot. Bonds2

About (8S,9S,10R,13S,14S)-3-fluorosulfonyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

(8S,9S,10R,13S,14S)-3-fluorosulfonyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 57279493) has the molecular formula C19H27FO3S and a molecular weight of 354.49 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-3-fluorosulfonyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-3-fluorosulfonyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
PubChem CID57279493
Molecular FormulaC19H27FO3S
Molecular Weight354.49 g/mol
Exact Mass354.17
IUPAC Name(8S,9S,10R,13S,14S)-3-fluorosulfonyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC=C3C=C(OS(=O)(=O)F)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H27FO3S/c1-18-9-3-4-16(18)15-6-5-13-12-14(23-24(20,21)22)7-11-19(13,2)17(15)8-10-18/h5,12,15-17H,3-4,6-11H2,1-2H3/t15-,16-,17-,18-,19-/m0/s1
InChIKeyQWNYANSONPVITN-VMXHOPILSA-N
XLogP5.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8S,9S,10R,13S,14S)-3-fluorosulfonyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-3-fluorosulfonyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (8S,9S,10R,13S,14S)-3-fluorosulfonyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (CID 57279493) is (8S,9S,10R,13S,14S)-3-fluorosulfonyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9S,10R,13S,14S)-3-fluorosulfonyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9S,10R,13S,14S)-3-fluorosulfonyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is C[C@@]12CCC[C@H]1[C@@H]1CC=C3C=C(OS(=O)(=O)F)CC[C@]3(C)[C@H]1CC2.
What is the InChIKey of (8S,9S,10R,13S,14S)-3-fluorosulfonyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is QWNYANSONPVITN-VMXHOPILSA-N. The full InChI is InChI=1S/C19H27FO3S/c1-18-9-3-4-16(18)15-6-5-13-12-14(23-24(20,21)22)7-11-19(13,2)17(15)8-10-18/h5,12,15-17H,3-4,6-11H2,1-2H3/t15-,16-,17-,18-,19-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-3-fluorosulfonyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
(8S,9S,10R,13S,14S)-3-fluorosulfonyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 354.49 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-3-fluorosulfonyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 57279493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).