(8S,11S,13S,14S,17S)-11-[(1E,3E)-4-(dimethylamino)-1,2-difluorohexa-1,3,5-trienyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C34H37F2NO2 — CID 152799511

IUPAC(8S,11S,13S,14S,17S)-11-[(1E,3E)-4-(dimethylamino)-1,2-difluorohexa-1,3,5-trienyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=C/C(=C\C(F)=C(/F)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#Cc2ccccc2)[C@@H]2CCC3=CC(=O)CCC3=C21)N(C)C
InChIInChI=1S/C34H37F2NO2/c1-5-24(37(3)4)20-30(35)32(36)28-21-33(2)29(16-18-34(33,39)17-15-22-9-7-6-8-10-22)27-13-11-23-19-25(38)12-14-26(23)31(27)28/h5-10,19-20,27-29,39H,1,11-14,16,18,21H2,2-4H3/b24-20+,32-30+/t27-,28-,29-,33-,34-/m0/s1
InChIKeySNCFQKYQZYIPIS-YRUJTSFLSA-N
MW529.67 g/mol
LogP6.98
Rot. Bonds4

About (8S,11S,13S,14S,17S)-11-[(1E,3E)-4-(dimethylamino)-1,2-difluorohexa-1,3,5-trienyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11S,13S,14S,17S)-11-[(1E,3E)-4-(dimethylamino)-1,2-difluorohexa-1,3,5-trienyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 152799511) has the molecular formula C34H37F2NO2 and a molecular weight of 529.67 g/mol. Its IUPAC name is (8S,11S,13S,14S,17S)-11-[(1E,3E)-4-(dimethylamino)-1,2-difluorohexa-1,3,5-trienyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11S,13S,14S,17S)-11-[(1E,3E)-4-(dimethylamino)-1,2-difluorohexa-1,3,5-trienyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID152799511
Molecular FormulaC34H37F2NO2
Molecular Weight529.67 g/mol
Exact Mass529.28
IUPAC Name(8S,11S,13S,14S,17S)-11-[(1E,3E)-4-(dimethylamino)-1,2-difluorohexa-1,3,5-trienyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=C/C(=C\C(F)=C(/F)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#Cc2ccccc2)[C@@H]2CCC3=CC(=O)CCC3=C21)N(C)C
InChIInChI=1S/C34H37F2NO2/c1-5-24(37(3)4)20-30(35)32(36)28-21-33(2)29(16-18-34(33,39)17-15-22-9-7-6-8-10-22)27-13-11-23-19-25(38)12-14-26(23)31(27)28/h5-10,19-20,27-29,39H,1,11-14,16,18,21H2,2-4H3/b24-20+,32-30+/t27-,28-,29-,33-,34-/m0/s1
InChIKeySNCFQKYQZYIPIS-YRUJTSFLSA-N
XLogP6.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,11S,13S,14S,17S)-11-[(1E,3E)-4-(dimethylamino)-1,2-difluorohexa-1,3,5-trienyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,13S,14S,17S)-11-[(1E,3E)-4-(dimethylamino)-1,2-difluorohexa-1,3,5-trienyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11S,13S,14S,17S)-11-[(1E,3E)-4-(dimethylamino)-1,2-difluorohexa-1,3,5-trienyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 152799511) is (8S,11S,13S,14S,17S)-11-[(1E,3E)-4-(dimethylamino)-1,2-difluorohexa-1,3,5-trienyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11S,13S,14S,17S)-11-[(1E,3E)-4-(dimethylamino)-1,2-difluorohexa-1,3,5-trienyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11S,13S,14S,17S)-11-[(1E,3E)-4-(dimethylamino)-1,2-difluorohexa-1,3,5-trienyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C=C/C(=C\C(F)=C(/F)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#Cc2ccccc2)[C@@H]2CCC3=CC(=O)CCC3=C21)N(C)C.
What is the InChIKey of (8S,11S,13S,14S,17S)-11-[(1E,3E)-4-(dimethylamino)-1,2-difluorohexa-1,3,5-trienyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is SNCFQKYQZYIPIS-YRUJTSFLSA-N. The full InChI is InChI=1S/C34H37F2NO2/c1-5-24(37(3)4)20-30(35)32(36)28-21-33(2)29(16-18-34(33,39)17-15-22-9-7-6-8-10-22)27-13-11-23-19-25(38)12-14-26(23)31(27)28/h5-10,19-20,27-29,39H,1,11-14,16,18,21H2,2-4H3/b24-20+,32-30+/t27-,28-,29-,33-,34-/m0/s1.
What are the key properties of (8S,11S,13S,14S,17S)-11-[(1E,3E)-4-(dimethylamino)-1,2-difluorohexa-1,3,5-trienyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11S,13S,14S,17S)-11-[(1E,3E)-4-(dimethylamino)-1,2-difluorohexa-1,3,5-trienyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 529.67 g/mol, XLogP of 6.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,13S,14S,17S)-11-[(1E,3E)-4-(dimethylamino)-1,2-difluorohexa-1,3,5-trienyl]-17-hydroxy-13-methyl-17-(2-phenylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 152799511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).