(8S,13S,14S)-1-[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 87378060

IUPAC(8S,13S,14S)-1-[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
SMILESC[C@]12CCC3=C4C(=CC(=O)CC4c4ccc(C(=O)N5CCc6ccccc6C5)cc4)CC[C@H]3[C@@H]1CCC2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C36H36F5NO3/c1-33-15-12-28-27(30(33)13-16-34(33,45)35(37,38)36(39,40)41)11-10-24-18-26(43)19-29(31(24)28)22-6-8-23(9-7-22)32(44)42-17-14-21-4-2-3-5-25(21)20-42/h2-9,18,27,29-30,45H,10-17,19-20H2,1H3/t27-,29?,30+,33+,34?/m1/s1
InChIKeyVVUGCLUDHSIPTG-CNJPTJCWSA-N
MW625.68 g/mol
LogP7.71
Rot. Bonds3

About (8S,13S,14S)-1-[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

(8S,13S,14S)-1-[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 87378060) has the molecular formula C36H36F5NO3 and a molecular weight of 625.68 g/mol. Its IUPAC name is (8S,13S,14S)-1-[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(8S,13S,14S)-1-[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 CID87378060
Molecular FormulaC36H36F5NO3
Molecular Weight625.68 g/mol
Exact Mass625.26
IUPAC Name(8S,13S,14S)-1-[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
SMILESC[C@]12CCC3=C4C(=CC(=O)CC4c4ccc(C(=O)N5CCc6ccccc6C5)cc4)CC[C@H]3[C@@H]1CCC2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C36H36F5NO3/c1-33-15-12-28-27(30(33)13-16-34(33,45)35(37,38)36(39,40)41)11-10-24-18-26(43)19-29(31(24)28)22-6-8-23(9-7-22)32(44)42-17-14-21-4-2-3-5-25(21)20-42/h2-9,18,27,29-30,45H,10-17,19-20H2,1H3/t27-,29?,30+,33+,34?/m1/s1
InChIKeyVVUGCLUDHSIPTG-CNJPTJCWSA-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 (8S,13S,14S)-1-[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 (8S,13S,14S)-1-[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 (8S,13S,14S)-1-[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 87378060) is (8S,13S,14S)-1-[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 (8S,13S,14S)-1-[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 (8S,13S,14S)-1-[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 C[C@]12CCC3=C4C(=CC(=O)CC4c4ccc(C(=O)N5CCc6ccccc6C5)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-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 VVUGCLUDHSIPTG-CNJPTJCWSA-N. The full InChI is InChI=1S/C36H36F5NO3/c1-33-15-12-28-27(30(33)13-16-34(33,45)35(37,38)36(39,40)41)11-10-24-18-26(43)19-29(31(24)28)22-6-8-23(9-7-22)32(44)42-17-14-21-4-2-3-5-25(21)20-42/h2-9,18,27,29-30,45H,10-17,19-20H2,1H3/t27-,29?,30+,33+,34?/m1/s1.
What are the key properties of (8S,13S,14S)-1-[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?
(8S,13S,14S)-1-[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 (8S,13S,14S)-1-[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 87378060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).