(13S)-3-aminoperoxysulfanyloxy-2-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C18H22FNO4S — CID 59985753

IUPAC(13S)-3-aminoperoxysulfanyloxy-2-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC3c4cc(F)c(OSOON)cc4CCC3C1CCC2=O
InChIInChI=1S/C18H22FNO4S/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(22-25-24-23-20)15(19)9-13(10)11/h8-9,11-12,14H,2-7,20H2,1H3/t11?,12?,14?,18-/m0/s1
InChIKeyCYLDESOMRWPXQP-PEDDLLMLSA-N
MW367.44 g/mol
LogP4.01
Rot. Bonds4

About (13S)-3-aminoperoxysulfanyloxy-2-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(13S)-3-aminoperoxysulfanyloxy-2-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 59985753) has the molecular formula C18H22FNO4S and a molecular weight of 367.44 g/mol. Its IUPAC name is (13S)-3-aminoperoxysulfanyloxy-2-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(13S)-3-aminoperoxysulfanyloxy-2-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID59985753
Molecular FormulaC18H22FNO4S
Molecular Weight367.44 g/mol
Exact Mass367.13
IUPAC Name(13S)-3-aminoperoxysulfanyloxy-2-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC3c4cc(F)c(OSOON)cc4CCC3C1CCC2=O
InChIInChI=1S/C18H22FNO4S/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(22-25-24-23-20)15(19)9-13(10)11/h8-9,11-12,14H,2-7,20H2,1H3/t11?,12?,14?,18-/m0/s1
InChIKeyCYLDESOMRWPXQP-PEDDLLMLSA-N
XLogP4.01
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze (13S)-3-aminoperoxysulfanyloxy-2-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S,9R,13S,14S)-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 124837092
[(13S)-2-ethoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 16754550
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
O-[[(13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxysulfanyloxy]hydroxylamine
CID 58972051
(8R,9S,13S,14S)-2-hydroxy-13-methyl-3-(trideuteriomethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 169441591
[(8R,9S,13S,14S)-2-iodo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] nitrite
CID 54229094
(8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22809806
(8R,9S,13S,14S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 10250343
13-methyl-3-(trifluoromethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 77305133
2-ethylsulfanyl-13-methyl-3-sulfanylperoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 142116576
(8R,9S,13S,14S)-2-dimethylarsanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 87793404
(8S,9R,13S,14S)-3-(2-aminoethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 98010354

Frequently Asked Questions

What is the IUPAC name of (13S)-3-aminoperoxysulfanyloxy-2-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (13S)-3-aminoperoxysulfanyloxy-2-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 59985753) is (13S)-3-aminoperoxysulfanyloxy-2-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (13S)-3-aminoperoxysulfanyloxy-2-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (13S)-3-aminoperoxysulfanyloxy-2-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CCC3c4cc(F)c(OSOON)cc4CCC3C1CCC2=O.
What is the InChIKey of (13S)-3-aminoperoxysulfanyloxy-2-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is CYLDESOMRWPXQP-PEDDLLMLSA-N. The full InChI is InChI=1S/C18H22FNO4S/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(22-25-24-23-20)15(19)9-13(10)11/h8-9,11-12,14H,2-7,20H2,1H3/t11?,12?,14?,18-/m0/s1.
What are the key properties of (13S)-3-aminoperoxysulfanyloxy-2-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(13S)-3-aminoperoxysulfanyloxy-2-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 367.44 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-3-aminoperoxysulfanyloxy-2-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 59985753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).