(11R,13S)-11-[4-[[1-(4-fluoroanilino)ethenylamino]methyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C34H39FN2O2 — CID 88985735

IUPAC(11R,13S)-11-[4-[[1-(4-fluoroanilino)ethenylamino]methyl]phenyl]-17-hydroxy-13,17-dimethyl-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(C)O)C3CCC4=CC(=O)CCC4=C32)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C34H39FN2O2/c1-21(37-26-11-9-25(35)10-12-26)36-20-22-4-6-23(7-5-22)30-19-33(2)31(16-17-34(33,3)39)29-14-8-24-18-27(38)13-15-28(24)32(29)30/h4-7,9-12,18,29-31,36-37,39H,1,8,13-17,19-20H2,2-3H3/t29?,30-,31?,33+,34?/m1/s1
InChIKeyMLCZBJRGZVQQQN-SELQERBPSA-N
MW526.70 g/mol
LogP7.15
Rot. Bonds6

About (11R,13S)-11-[4-[[1-(4-fluoroanilino)ethenylamino]methyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(11R,13S)-11-[4-[[1-(4-fluoroanilino)ethenylamino]methyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 88985735) has the molecular formula C34H39FN2O2 and a molecular weight of 526.70 g/mol. Its IUPAC name is (11R,13S)-11-[4-[[1-(4-fluoroanilino)ethenylamino]methyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(11R,13S)-11-[4-[[1-(4-fluoroanilino)ethenylamino]methyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID88985735
Molecular FormulaC34H39FN2O2
Molecular Weight526.70 g/mol
Exact Mass526.30
IUPAC Name(11R,13S)-11-[4-[[1-(4-fluoroanilino)ethenylamino]methyl]phenyl]-17-hydroxy-13,17-dimethyl-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(C)O)C3CCC4=CC(=O)CCC4=C32)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C34H39FN2O2/c1-21(37-26-11-9-25(35)10-12-26)36-20-22-4-6-23(7-5-22)30-19-33(2)31(16-17-34(33,3)39)29-14-8-24-18-27(38)13-15-28(24)32(29)30/h4-7,9-12,18,29-31,36-37,39H,1,8,13-17,19-20H2,2-3H3/t29?,30-,31?,33+,34?/m1/s1
InChIKeyMLCZBJRGZVQQQN-SELQERBPSA-N
XLogP7.15
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.70
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (11R,13S)-11-[4-[[1-(4-fluoroanilino)ethenylamino]methyl]phenyl]-17-hydroxy-13,17-dimethyl-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)-11-[4-[[1-(4-fluoroanilino)ethenylamino]methyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (11R,13S)-11-[4-[[1-(4-fluoroanilino)ethenylamino]methyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 88985735) is (11R,13S)-11-[4-[[1-(4-fluoroanilino)ethenylamino]methyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (11R,13S)-11-[4-[[1-(4-fluoroanilino)ethenylamino]methyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (11R,13S)-11-[4-[[1-(4-fluoroanilino)ethenylamino]methyl]phenyl]-17-hydroxy-13,17-dimethyl-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(C)O)C3CCC4=CC(=O)CCC4=C32)cc1)Nc1ccc(F)cc1.
What is the InChIKey of (11R,13S)-11-[4-[[1-(4-fluoroanilino)ethenylamino]methyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is MLCZBJRGZVQQQN-SELQERBPSA-N. The full InChI is InChI=1S/C34H39FN2O2/c1-21(37-26-11-9-25(35)10-12-26)36-20-22-4-6-23(7-5-22)30-19-33(2)31(16-17-34(33,3)39)29-14-8-24-18-27(38)13-15-28(24)32(29)30/h4-7,9-12,18,29-31,36-37,39H,1,8,13-17,19-20H2,2-3H3/t29?,30-,31?,33+,34?/m1/s1.
What are the key properties of (11R,13S)-11-[4-[[1-(4-fluoroanilino)ethenylamino]methyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(11R,13S)-11-[4-[[1-(4-fluoroanilino)ethenylamino]methyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 526.70 g/mol, XLogP of 7.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13S)-11-[4-[[1-(4-fluoroanilino)ethenylamino]methyl]phenyl]-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 88985735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).