(8S,13S,14S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)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

C36H38F5NO2 — CID 87377752

IUPAC(8S,13S,14S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)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
SMILESC[C@]12CCC3=C4C(=CC(=O)CC4c4ccc(CN5CCc6ccccc6C5)cc4)CC[C@H]3[C@@H]1CCC2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C36H38F5NO2/c1-33-15-12-29-28(31(33)13-16-34(33,44)35(37,38)36(39,40)41)11-10-25-18-27(43)19-30(32(25)29)24-8-6-22(7-9-24)20-42-17-14-23-4-2-3-5-26(23)21-42/h2-9,18,28,30-31,44H,10-17,19-21H2,1H3/t28-,30?,31+,33+,34?/m1/s1
InChIKeyLDOZORHYPUTAIU-LNBZVAKBSA-N
MW611.70 g/mol
LogP8.07
Rot. Bonds4

About (8S,13S,14S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)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

(8S,13S,14S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)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 87377752) has the molecular formula C36H38F5NO2 and a molecular weight of 611.70 g/mol. Its IUPAC name is (8S,13S,14S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)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(8S,13S,14S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)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 CID87377752
Molecular FormulaC36H38F5NO2
Molecular Weight611.70 g/mol
Exact Mass611.28
IUPAC Name(8S,13S,14S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)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
SMILESC[C@]12CCC3=C4C(=CC(=O)CC4c4ccc(CN5CCc6ccccc6C5)cc4)CC[C@H]3[C@@H]1CCC2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C36H38F5NO2/c1-33-15-12-29-28(31(33)13-16-34(33,44)35(37,38)36(39,40)41)11-10-25-18-27(43)19-30(32(25)29)24-8-6-22(7-9-24)20-42-17-14-23-4-2-3-5-26(23)21-42/h2-9,18,28,30-31,44H,10-17,19-21H2,1H3/t28-,30?,31+,33+,34?/m1/s1
InChIKeyLDOZORHYPUTAIU-LNBZVAKBSA-N
XLogP8.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,13S,14S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)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 (8S,13S,14S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)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 (8S,13S,14S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)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 87377752) is (8S,13S,14S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)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 (8S,13S,14S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)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 (8S,13S,14S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)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 C[C@]12CCC3=C4C(=CC(=O)CC4c4ccc(CN5CCc6ccccc6C5)cc4)CC[C@H]3[C@@H]1CCC2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of (8S,13S,14S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)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 LDOZORHYPUTAIU-LNBZVAKBSA-N. The full InChI is InChI=1S/C36H38F5NO2/c1-33-15-12-29-28(31(33)13-16-34(33,44)35(37,38)36(39,40)41)11-10-25-18-27(43)19-30(32(25)29)24-8-6-22(7-9-24)20-42-17-14-23-4-2-3-5-26(23)21-42/h2-9,18,28,30-31,44H,10-17,19-21H2,1H3/t28-,30?,31+,33+,34?/m1/s1.
What are the key properties of (8S,13S,14S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)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?
(8S,13S,14S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)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 611.70 g/mol, XLogP of 8.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S)-1-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)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 87377752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).