1-[2-[(8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethylsulfanyl]propan-2-ol

C25H38F2OS — CID 22853623

IUPAC1-[2-[(8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethylsulfanyl]propan-2-ol
SMILESCC(O)CSCC[C@H]1[C@H](C)C[C@H]2[C@@H]3CC(F)C4=CCC=C[C@]4(C)[C@@]3(F)CC[C@]12C
InChIInChI=1S/C25H38F2OS/c1-16-13-20-21-14-22(26)19-7-5-6-9-24(19,4)25(21,27)11-10-23(20,3)18(16)8-12-29-15-17(2)28/h6-7,9,16-18,20-22,28H,5,8,10-15H2,1-4H3/t16-,17?,18+,20+,21+,22?,23-,24+,25-/m1/s1
InChIKeyPNHJZVFWVBWYLW-GPUHUEBTSA-N
MW424.64 g/mol
LogP6.52
Rot. Bonds5

About 1-[2-[(8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethylsulfanyl]propan-2-ol

1-[2-[(8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethylsulfanyl]propan-2-ol (PubChem CID 22853623) has the molecular formula C25H38F2OS and a molecular weight of 424.64 g/mol. Its IUPAC name is 1-[2-[(8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethylsulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-[2-[(8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethylsulfanyl]propan-2-ol
PubChem CID22853623
Molecular FormulaC25H38F2OS
Molecular Weight424.64 g/mol
Exact Mass424.26
IUPAC Name1-[2-[(8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethylsulfanyl]propan-2-ol
SMILESCC(O)CSCC[C@H]1[C@H](C)C[C@H]2[C@@H]3CC(F)C4=CCC=C[C@]4(C)[C@@]3(F)CC[C@]12C
InChIInChI=1S/C25H38F2OS/c1-16-13-20-21-14-22(26)19-7-5-6-9-24(19,4)25(21,27)11-10-23(20,3)18(16)8-12-29-15-17(2)28/h6-7,9,16-18,20-22,28H,5,8,10-15H2,1-4H3/t16-,17?,18+,20+,21+,22?,23-,24+,25-/m1/s1
InChIKeyPNHJZVFWVBWYLW-GPUHUEBTSA-N
XLogP6.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.64
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-[(8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethylsulfanyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethylsulfanyl]propan-2-ol?
The IUPAC name of 1-[2-[(8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethylsulfanyl]propan-2-ol (CID 22853623) is 1-[2-[(8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethylsulfanyl]propan-2-ol.
What is the SMILES notation for 1-[2-[(8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethylsulfanyl]propan-2-ol?
The canonical SMILES for 1-[2-[(8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethylsulfanyl]propan-2-ol is CC(O)CSCC[C@H]1[C@H](C)C[C@H]2[C@@H]3CC(F)C4=CCC=C[C@]4(C)[C@@]3(F)CC[C@]12C.
What is the InChIKey of 1-[2-[(8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethylsulfanyl]propan-2-ol?
The InChIKey is PNHJZVFWVBWYLW-GPUHUEBTSA-N. The full InChI is InChI=1S/C25H38F2OS/c1-16-13-20-21-14-22(26)19-7-5-6-9-24(19,4)25(21,27)11-10-23(20,3)18(16)8-12-29-15-17(2)28/h6-7,9,16-18,20-22,28H,5,8,10-15H2,1-4H3/t16-,17?,18+,20+,21+,22?,23-,24+,25-/m1/s1.
What are the key properties of 1-[2-[(8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethylsulfanyl]propan-2-ol?
1-[2-[(8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethylsulfanyl]propan-2-ol has a molecular weight of 424.64 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(8S,9R,10S,13R,14S,16R,17S)-6,9-difluoro-10,13,16-trimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethylsulfanyl]propan-2-ol is sourced from PubChem (CID 22853623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).