[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 12-(benzenesulfonyl)-12,12-difluorododecanoate

C37H50F2O5S — CID 163297790

IUPAC[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 12-(benzenesulfonyl)-12,12-difluorododecanoate
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCCCCCCCCCC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H50F2O5S/c1-35-24-21-28(40)26-27(35)17-18-30-31-19-20-33(36(31,2)25-22-32(30)35)44-34(41)16-12-7-5-3-4-6-8-13-23-37(38,39)45(42,43)29-14-10-9-11-15-29/h9-11,14-15,21,24,26,30-33H,3-8,12-13,16-20,22-23,25H2,1-2H3/t30-,31-,32-,33-,35-,36-/m0/s1
InChIKeyLXAFGTJEWBXPFY-XBFNGTLPSA-N
MW644.87 g/mol
LogP9.17
Rot. Bonds14

About [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 12-(benzenesulfonyl)-12,12-difluorododecanoate

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 12-(benzenesulfonyl)-12,12-difluorododecanoate (PubChem CID 163297790) has the molecular formula C37H50F2O5S and a molecular weight of 644.87 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 12-(benzenesulfonyl)-12,12-difluorododecanoate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 12-(benzenesulfonyl)-12,12-difluorododecanoate
PubChem CID163297790
Molecular FormulaC37H50F2O5S
Molecular Weight644.87 g/mol
Exact Mass644.33
IUPAC Name[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 12-(benzenesulfonyl)-12,12-difluorododecanoate
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCCCCCCCCCC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H50F2O5S/c1-35-24-21-28(40)26-27(35)17-18-30-31-19-20-33(36(31,2)25-22-32(30)35)44-34(41)16-12-7-5-3-4-6-8-13-23-37(38,39)45(42,43)29-14-10-9-11-15-29/h9-11,14-15,21,24,26,30-33H,3-8,12-13,16-20,22-23,25H2,1-2H3/t30-,31-,32-,33-,35-,36-/m0/s1
InChIKeyLXAFGTJEWBXPFY-XBFNGTLPSA-N
XLogP9.17
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.87
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 12-(benzenesulfonyl)-12,12-difluorododecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 12-(benzenesulfonyl)-12,12-difluorododecanoate?
The IUPAC name of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 12-(benzenesulfonyl)-12,12-difluorododecanoate (CID 163297790) is [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 12-(benzenesulfonyl)-12,12-difluorododecanoate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 12-(benzenesulfonyl)-12,12-difluorododecanoate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 12-(benzenesulfonyl)-12,12-difluorododecanoate is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCCCCCCCCCC(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 12-(benzenesulfonyl)-12,12-difluorododecanoate?
The InChIKey is LXAFGTJEWBXPFY-XBFNGTLPSA-N. The full InChI is InChI=1S/C37H50F2O5S/c1-35-24-21-28(40)26-27(35)17-18-30-31-19-20-33(36(31,2)25-22-32(30)35)44-34(41)16-12-7-5-3-4-6-8-13-23-37(38,39)45(42,43)29-14-10-9-11-15-29/h9-11,14-15,21,24,26,30-33H,3-8,12-13,16-20,22-23,25H2,1-2H3/t30-,31-,32-,33-,35-,36-/m0/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 12-(benzenesulfonyl)-12,12-difluorododecanoate?
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 12-(benzenesulfonyl)-12,12-difluorododecanoate has a molecular weight of 644.87 g/mol, XLogP of 9.17, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 12-(benzenesulfonyl)-12,12-difluorododecanoate is sourced from PubChem (CID 163297790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).