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

C34H41F5N2O3 — CID 88915585

IUPAC(11R,17S)-11-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-17-hydroxy-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(=O)N1CCCN(Cc2ccc([C@H]3CC4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)CC1
InChIInChI=1S/C34H41F5N2O3/c1-21(42)41-15-3-14-40(16-17-41)20-22-4-6-23(7-5-22)28-19-31(2)29(12-13-32(31,44)33(35,36)34(37,38)39)27-10-8-24-18-25(43)9-11-26(24)30(27)28/h4-7,18,27-29,44H,3,8-17,19-20H2,1-2H3/t27?,28-,29?,31?,32+/m1/s1
InChIKeyVPHXDBGCXFOZCX-HBDOPOBHSA-N
MW620.70 g/mol
LogP6.57
Rot. Bonds4

About (11R,17S)-11-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-17-hydroxy-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,17S)-11-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-17-hydroxy-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 88915585) has the molecular formula C34H41F5N2O3 and a molecular weight of 620.70 g/mol. Its IUPAC name is (11R,17S)-11-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-17-hydroxy-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,17S)-11-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-17-hydroxy-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 CID88915585
Molecular FormulaC34H41F5N2O3
Molecular Weight620.70 g/mol
Exact Mass620.30
IUPAC Name(11R,17S)-11-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-17-hydroxy-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(=O)N1CCCN(Cc2ccc([C@H]3CC4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)CC1
InChIInChI=1S/C34H41F5N2O3/c1-21(42)41-15-3-14-40(16-17-41)20-22-4-6-23(7-5-22)28-19-31(2)29(12-13-32(31,44)33(35,36)34(37,38)39)27-10-8-24-18-25(43)9-11-26(24)30(27)28/h4-7,18,27-29,44H,3,8-17,19-20H2,1-2H3/t27?,28-,29?,31?,32+/m1/s1
InChIKeyVPHXDBGCXFOZCX-HBDOPOBHSA-N
XLogP6.57
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.70
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11R,17S)-11-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-17-hydroxy-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,17S)-11-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-17-hydroxy-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 88915585) is (11R,17S)-11-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-17-hydroxy-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,17S)-11-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-17-hydroxy-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,17S)-11-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-17-hydroxy-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(=O)N1CCCN(Cc2ccc([C@H]3CC4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)CC1.
What is the InChIKey of (11R,17S)-11-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-17-hydroxy-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 VPHXDBGCXFOZCX-HBDOPOBHSA-N. The full InChI is InChI=1S/C34H41F5N2O3/c1-21(42)41-15-3-14-40(16-17-41)20-22-4-6-23(7-5-22)28-19-31(2)29(12-13-32(31,44)33(35,36)34(37,38)39)27-10-8-24-18-25(43)9-11-26(24)30(27)28/h4-7,18,27-29,44H,3,8-17,19-20H2,1-2H3/t27?,28-,29?,31?,32+/m1/s1.
What are the key properties of (11R,17S)-11-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-17-hydroxy-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,17S)-11-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-17-hydroxy-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 620.70 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,17S)-11-[4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl]-17-hydroxy-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 88915585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).