(11R,14S,17S)-11-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)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

C36H36F5NO3 — CID 88918140

IUPAC(11R,14S,17S)-11-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)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
SMILESCC12C[C@H](c3ccc(C(=O)N4CCc5ccccc5C4)cc3)C3=C4CCC(=O)C=C4CCC3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C36H36F5NO3/c1-33-19-29(22-6-8-23(9-7-22)32(44)42-17-15-21-4-2-3-5-25(21)20-42)31-27-13-11-26(43)18-24(27)10-12-28(31)30(33)14-16-34(33,45)35(37,38)36(39,40)41/h2-9,18,28-30,45H,10-17,19-20H2,1H3/t28?,29-,30+,33?,34+/m1/s1
InChIKeyHXPAKDCHKNJIBL-ISTRFFGWSA-N
MW625.68 g/mol
LogP7.71
Rot. Bonds3

About (11R,14S,17S)-11-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)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,14S,17S)-11-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)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 88918140) has the molecular formula C36H36F5NO3 and a molecular weight of 625.68 g/mol. Its IUPAC name is (11R,14S,17S)-11-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)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,14S,17S)-11-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)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 CID88918140
Molecular FormulaC36H36F5NO3
Molecular Weight625.68 g/mol
Exact Mass625.26
IUPAC Name(11R,14S,17S)-11-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)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
SMILESCC12C[C@H](c3ccc(C(=O)N4CCc5ccccc5C4)cc3)C3=C4CCC(=O)C=C4CCC3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C36H36F5NO3/c1-33-19-29(22-6-8-23(9-7-22)32(44)42-17-15-21-4-2-3-5-25(21)20-42)31-27-13-11-26(43)18-24(27)10-12-28(31)30(33)14-16-34(33,45)35(37,38)36(39,40)41/h2-9,18,28-30,45H,10-17,19-20H2,1H3/t28?,29-,30+,33?,34+/m1/s1
InChIKeyHXPAKDCHKNJIBL-ISTRFFGWSA-N
XLogP7.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.68
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (11R,14S,17S)-11-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,14S,17S)-11-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)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,14S,17S)-11-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)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 88918140) is (11R,14S,17S)-11-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)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,14S,17S)-11-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)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,14S,17S)-11-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)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 CC12C[C@H](c3ccc(C(=O)N4CCc5ccccc5C4)cc3)C3=C4CCC(=O)C=C4CCC3[C@@H]1CC[C@@]2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of (11R,14S,17S)-11-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)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 HXPAKDCHKNJIBL-ISTRFFGWSA-N. The full InChI is InChI=1S/C36H36F5NO3/c1-33-19-29(22-6-8-23(9-7-22)32(44)42-17-15-21-4-2-3-5-25(21)20-42)31-27-13-11-26(43)18-24(27)10-12-28(31)30(33)14-16-34(33,45)35(37,38)36(39,40)41/h2-9,18,28-30,45H,10-17,19-20H2,1H3/t28?,29-,30+,33?,34+/m1/s1.
What are the key properties of (11R,14S,17S)-11-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)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,14S,17S)-11-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)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 625.68 g/mol, XLogP of 7.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,14S,17S)-11-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)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 88918140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).