(11R,13S,17S)-17-hydroxy-11-[4-[(2-methoxyanilino)methyl]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

C34H36F5NO3 — CID 53345808

IUPAC(11R,13S,17S)-17-hydroxy-11-[4-[(2-methoxyanilino)methyl]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
SMILESCOc1ccccc1NCc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C34H36F5NO3/c1-31-18-26(21-9-7-20(8-10-21)19-40-28-5-3-4-6-29(28)43-2)30-24-14-12-23(41)17-22(24)11-13-25(30)27(31)15-16-32(31,42)33(35,36)34(37,38)39/h3-10,17,25-27,40,42H,11-16,18-19H2,1-2H3/t25?,26-,27?,31+,32+/m1/s1
InChIKeyKMVDFBKJLRKZHB-LXXHGADHSA-N
MW601.66 g/mol
LogP8.14
Rot. Bonds6

About (11R,13S,17S)-17-hydroxy-11-[4-[(2-methoxyanilino)methyl]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

(11R,13S,17S)-17-hydroxy-11-[4-[(2-methoxyanilino)methyl]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 (PubChem CID 53345808) has the molecular formula C34H36F5NO3 and a molecular weight of 601.66 g/mol. Its IUPAC name is (11R,13S,17S)-17-hydroxy-11-[4-[(2-methoxyanilino)methyl]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.

Molecular Properties

Compound Name(11R,13S,17S)-17-hydroxy-11-[4-[(2-methoxyanilino)methyl]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
PubChem CID53345808
Molecular FormulaC34H36F5NO3
Molecular Weight601.66 g/mol
Exact Mass601.26
IUPAC Name(11R,13S,17S)-17-hydroxy-11-[4-[(2-methoxyanilino)methyl]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
SMILESCOc1ccccc1NCc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C34H36F5NO3/c1-31-18-26(21-9-7-20(8-10-21)19-40-28-5-3-4-6-29(28)43-2)30-24-14-12-23(41)17-22(24)11-13-25(30)27(31)15-16-32(31,42)33(35,36)34(37,38)39/h3-10,17,25-27,40,42H,11-16,18-19H2,1-2H3/t25?,26-,27?,31+,32+/m1/s1
InChIKeyKMVDFBKJLRKZHB-LXXHGADHSA-N
XLogP8.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.66
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (11R,13S,17S)-17-hydroxy-11-[4-[(2-methoxyanilino)methyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,13S,17S)-17-hydroxy-11-[4-[(2-methoxyanilino)methyl]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?
The IUPAC name of (11R,13S,17S)-17-hydroxy-11-[4-[(2-methoxyanilino)methyl]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 53345808) is (11R,13S,17S)-17-hydroxy-11-[4-[(2-methoxyanilino)methyl]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.
What is the SMILES notation for (11R,13S,17S)-17-hydroxy-11-[4-[(2-methoxyanilino)methyl]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?
The canonical SMILES for (11R,13S,17S)-17-hydroxy-11-[4-[(2-methoxyanilino)methyl]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 is COc1ccccc1NCc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of (11R,13S,17S)-17-hydroxy-11-[4-[(2-methoxyanilino)methyl]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?
The InChIKey is KMVDFBKJLRKZHB-LXXHGADHSA-N. The full InChI is InChI=1S/C34H36F5NO3/c1-31-18-26(21-9-7-20(8-10-21)19-40-28-5-3-4-6-29(28)43-2)30-24-14-12-23(41)17-22(24)11-13-25(30)27(31)15-16-32(31,42)33(35,36)34(37,38)39/h3-10,17,25-27,40,42H,11-16,18-19H2,1-2H3/t25?,26-,27?,31+,32+/m1/s1.
What are the key properties of (11R,13S,17S)-17-hydroxy-11-[4-[(2-methoxyanilino)methyl]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?
(11R,13S,17S)-17-hydroxy-11-[4-[(2-methoxyanilino)methyl]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 has a molecular weight of 601.66 g/mol, XLogP of 8.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13S,17S)-17-hydroxy-11-[4-[(2-methoxyanilino)methyl]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 is sourced from PubChem (CID 53345808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).