(11R,13S)-17-hydroxy-11-[4-[[1-(4-methoxyanilino)ethenylamino]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

C36H39F5N2O3 — CID 88985388

IUPAC(11R,13S)-17-hydroxy-11-[4-[[1-(4-methoxyanilino)ethenylamino]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
SMILESC=C(NCc1ccc([C@H]2C[C@@]3(C)C(CCC3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1)Nc1ccc(OC)cc1
InChIInChI=1S/C36H39F5N2O3/c1-21(43-25-9-12-27(46-3)13-10-25)42-20-22-4-6-23(7-5-22)30-19-33(2)31(16-17-34(33,45)35(37,38)36(39,40)41)29-14-8-24-18-26(44)11-15-28(24)32(29)30/h4-7,9-10,12-13,18,29-31,42-43,45H,1,8,11,14-17,19-20H2,2-3H3/t29?,30-,31?,33+,34?/m1/s1
InChIKeyWZPFAIRLYCWZJH-SELQERBPSA-N
MW642.71 g/mol
LogP8.20
Rot. Bonds8

About (11R,13S)-17-hydroxy-11-[4-[[1-(4-methoxyanilino)ethenylamino]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)-17-hydroxy-11-[4-[[1-(4-methoxyanilino)ethenylamino]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 88985388) has the molecular formula C36H39F5N2O3 and a molecular weight of 642.71 g/mol. Its IUPAC name is (11R,13S)-17-hydroxy-11-[4-[[1-(4-methoxyanilino)ethenylamino]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)-17-hydroxy-11-[4-[[1-(4-methoxyanilino)ethenylamino]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 CID88985388
Molecular FormulaC36H39F5N2O3
Molecular Weight642.71 g/mol
Exact Mass642.29
IUPAC Name(11R,13S)-17-hydroxy-11-[4-[[1-(4-methoxyanilino)ethenylamino]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
SMILESC=C(NCc1ccc([C@H]2C[C@@]3(C)C(CCC3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1)Nc1ccc(OC)cc1
InChIInChI=1S/C36H39F5N2O3/c1-21(43-25-9-12-27(46-3)13-10-25)42-20-22-4-6-23(7-5-22)30-19-33(2)31(16-17-34(33,45)35(37,38)36(39,40)41)29-14-8-24-18-26(44)11-15-28(24)32(29)30/h4-7,9-10,12-13,18,29-31,42-43,45H,1,8,11,14-17,19-20H2,2-3H3/t29?,30-,31?,33+,34?/m1/s1
InChIKeyWZPFAIRLYCWZJH-SELQERBPSA-N
XLogP8.20
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 58.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (11R,13S)-17-hydroxy-11-[4-[[1-(4-methoxyanilino)ethenylamino]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)-17-hydroxy-11-[4-[[1-(4-methoxyanilino)ethenylamino]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)-17-hydroxy-11-[4-[[1-(4-methoxyanilino)ethenylamino]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 88985388) is (11R,13S)-17-hydroxy-11-[4-[[1-(4-methoxyanilino)ethenylamino]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)-17-hydroxy-11-[4-[[1-(4-methoxyanilino)ethenylamino]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)-17-hydroxy-11-[4-[[1-(4-methoxyanilino)ethenylamino]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 C=C(NCc1ccc([C@H]2C[C@@]3(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,13S)-17-hydroxy-11-[4-[[1-(4-methoxyanilino)ethenylamino]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 WZPFAIRLYCWZJH-SELQERBPSA-N. The full InChI is InChI=1S/C36H39F5N2O3/c1-21(43-25-9-12-27(46-3)13-10-25)42-20-22-4-6-23(7-5-22)30-19-33(2)31(16-17-34(33,45)35(37,38)36(39,40)41)29-14-8-24-18-26(44)11-15-28(24)32(29)30/h4-7,9-10,12-13,18,29-31,42-43,45H,1,8,11,14-17,19-20H2,2-3H3/t29?,30-,31?,33+,34?/m1/s1.
What are the key properties of (11R,13S)-17-hydroxy-11-[4-[[1-(4-methoxyanilino)ethenylamino]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)-17-hydroxy-11-[4-[[1-(4-methoxyanilino)ethenylamino]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 642.71 g/mol, XLogP of 8.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13S)-17-hydroxy-11-[4-[[1-(4-methoxyanilino)ethenylamino]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 88985388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).