CID 153284949

C26H27F5NO3S- — CID 153284949

IUPAC—
SMILES[H]/N=[S-](=O)/c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C26H27F5NO3S/c1-23-13-20(14-2-6-17(7-3-14)36(32)35)22-18-9-5-16(33)12-15(18)4-8-19(22)21(23)10-11-24(23,34)25(27,28)26(29,30)31/h2-3,6-7,12,19-21,32,34H,4-5,8-11,13H2,1H3/q-1/t19-,20+,21-,23-,24-/m0/s1
InChIKeyVZYPJDPGWXIRHZ-DTVVZGISSA-N
MW528.56 g/mol
LogP6.60
Rot. Bonds3

About CID 153284949

CID 153284949 (PubChem CID 153284949) has the molecular formula C26H27F5NO3S- and a molecular weight of 528.56 g/mol.

Molecular Properties

Compound NameCID 153284949
PubChem CID153284949
Molecular FormulaC26H27F5NO3S-
Molecular Weight528.56 g/mol
Exact Mass528.16
IUPAC Name—
SMILES[H]/N=[S-](=O)/c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C26H27F5NO3S/c1-23-13-20(14-2-6-17(7-3-14)36(32)35)22-18-9-5-16(33)12-15(18)4-8-19(22)21(23)10-11-24(23,34)25(27,28)26(29,30)31/h2-3,6-7,12,19-21,32,34H,4-5,8-11,13H2,1H3/q-1/t19-,20+,21-,23-,24-/m0/s1
InChIKeyVZYPJDPGWXIRHZ-DTVVZGISSA-N
XLogP6.60
TPSA78.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylsulfanylphenyl)-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 87338232
(8S,11R,13S,14S,17S)-11-[4-(4-fluorophenyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 87844992
(8S,11R,13S,14S,17S)-17-hydroxy-11-[4-(1-hydroxyethyl)phenyl]-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 18346565
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-methyloxetan-3-yl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 87184845
4-[(11S,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethylbenzenesulfonamide
CID 123255624
4-[(11R,13S,17R)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethylbenzenesulfonamide
CID 87338420
(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[4-(methylsulfonimidoyl)phenyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 50908074
N-ethyl-4-[(11R,13S,17R)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzamide
CID 89438029
4-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzamide
CID 53343490
(8S,11R,13S,14S,17R)-11-[4-(diethylaminomethyl)phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 89314576
(E)-3-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-enoic acid
CID 87184802
4-[(E)-2-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethenyl]benzoic acid
CID 50996505

Frequently Asked Questions

What is the IUPAC name of CID 153284949?
The IUPAC name of CID 153284949 (CID 153284949) is not available.
What is the SMILES notation for CID 153284949?
The canonical SMILES for CID 153284949 is [H]/N=[S-](=O)/c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of CID 153284949?
The InChIKey is VZYPJDPGWXIRHZ-DTVVZGISSA-N. The full InChI is InChI=1S/C26H27F5NO3S/c1-23-13-20(14-2-6-17(7-3-14)36(32)35)22-18-9-5-16(33)12-15(18)4-8-19(22)21(23)10-11-24(23,34)25(27,28)26(29,30)31/h2-3,6-7,12,19-21,32,34H,4-5,8-11,13H2,1H3/q-1/t19-,20+,21-,23-,24-/m0/s1.
What are the key properties of CID 153284949?
CID 153284949 has a molecular weight of 528.56 g/mol, XLogP of 6.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153284949 is sourced from PubChem (CID 153284949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).