(11R)-17-hydroxy-11-[4-[(E)-3-[[(1S)-1-(4-methoxyanilino)propyl]amino]prop-1-enyl]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

C39H45F5N2O3 — CID 88985490

IUPAC(11R)-17-hydroxy-11-[4-[(E)-3-[[(1S)-1-(4-methoxyanilino)propyl]amino]prop-1-enyl]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
SMILESCC[C@@H](NC/C=C/c1ccc([C@H]2CC3(C)C(CCC3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1)Nc1ccc(OC)cc1
InChIInChI=1S/C39H45F5N2O3/c1-4-34(46-27-12-15-29(49-3)16-13-27)45-21-5-6-24-7-9-25(10-8-24)32-23-36(2)33(19-20-37(36,48)38(40,41)39(42,43)44)31-17-11-26-22-28(47)14-18-30(26)35(31)32/h5-10,12-13,15-16,22,31-34,45-46,48H,4,11,14,17-21,23H2,1-3H3/b6-5+/t31?,32-,33?,34+,36?,37?/m1/s1
InChIKeyGCXOZHXFTMBPPK-STRTYMMMSA-N
MW684.79 g/mol
LogP8.97
Rot. Bonds10

About (11R)-17-hydroxy-11-[4-[(E)-3-[[(1S)-1-(4-methoxyanilino)propyl]amino]prop-1-enyl]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)-17-hydroxy-11-[4-[(E)-3-[[(1S)-1-(4-methoxyanilino)propyl]amino]prop-1-enyl]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 88985490) has the molecular formula C39H45F5N2O3 and a molecular weight of 684.79 g/mol. Its IUPAC name is (11R)-17-hydroxy-11-[4-[(E)-3-[[(1S)-1-(4-methoxyanilino)propyl]amino]prop-1-enyl]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)-17-hydroxy-11-[4-[(E)-3-[[(1S)-1-(4-methoxyanilino)propyl]amino]prop-1-enyl]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 CID88985490
Molecular FormulaC39H45F5N2O3
Molecular Weight684.79 g/mol
Exact Mass684.34
IUPAC Name(11R)-17-hydroxy-11-[4-[(E)-3-[[(1S)-1-(4-methoxyanilino)propyl]amino]prop-1-enyl]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
SMILESCC[C@@H](NC/C=C/c1ccc([C@H]2CC3(C)C(CCC3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1)Nc1ccc(OC)cc1
InChIInChI=1S/C39H45F5N2O3/c1-4-34(46-27-12-15-29(49-3)16-13-27)45-21-5-6-24-7-9-25(10-8-24)32-23-36(2)33(19-20-37(36,48)38(40,41)39(42,43)44)31-17-11-26-22-28(47)14-18-30(26)35(31)32/h5-10,12-13,15-16,22,31-34,45-46,48H,4,11,14,17-21,23H2,1-3H3/b6-5+/t31?,32-,33?,34+,36?,37?/m1/s1
InChIKeyGCXOZHXFTMBPPK-STRTYMMMSA-N
XLogP8.97
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.79
LogP ≤ 58.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (11R)-17-hydroxy-11-[4-[(E)-3-[[(1S)-1-(4-methoxyanilino)propyl]amino]prop-1-enyl]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)-17-hydroxy-11-[4-[(E)-3-[[(1S)-1-(4-methoxyanilino)propyl]amino]prop-1-enyl]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)-17-hydroxy-11-[4-[(E)-3-[[(1S)-1-(4-methoxyanilino)propyl]amino]prop-1-enyl]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 88985490) is (11R)-17-hydroxy-11-[4-[(E)-3-[[(1S)-1-(4-methoxyanilino)propyl]amino]prop-1-enyl]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)-17-hydroxy-11-[4-[(E)-3-[[(1S)-1-(4-methoxyanilino)propyl]amino]prop-1-enyl]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)-17-hydroxy-11-[4-[(E)-3-[[(1S)-1-(4-methoxyanilino)propyl]amino]prop-1-enyl]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 CC[C@@H](NC/C=C/c1ccc([C@H]2CC3(C)C(CCC3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1)Nc1ccc(OC)cc1.
What is the InChIKey of (11R)-17-hydroxy-11-[4-[(E)-3-[[(1S)-1-(4-methoxyanilino)propyl]amino]prop-1-enyl]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 GCXOZHXFTMBPPK-STRTYMMMSA-N. The full InChI is InChI=1S/C39H45F5N2O3/c1-4-34(46-27-12-15-29(49-3)16-13-27)45-21-5-6-24-7-9-25(10-8-24)32-23-36(2)33(19-20-37(36,48)38(40,41)39(42,43)44)31-17-11-26-22-28(47)14-18-30(26)35(31)32/h5-10,12-13,15-16,22,31-34,45-46,48H,4,11,14,17-21,23H2,1-3H3/b6-5+/t31?,32-,33?,34+,36?,37?/m1/s1.
What are the key properties of (11R)-17-hydroxy-11-[4-[(E)-3-[[(1S)-1-(4-methoxyanilino)propyl]amino]prop-1-enyl]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)-17-hydroxy-11-[4-[(E)-3-[[(1S)-1-(4-methoxyanilino)propyl]amino]prop-1-enyl]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 684.79 g/mol, XLogP of 8.97, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-17-hydroxy-11-[4-[(E)-3-[[(1S)-1-(4-methoxyanilino)propyl]amino]prop-1-enyl]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 88985490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).