(7R,8R,9S,13S,14S,15R)-13-(hydroxymethyl)-15-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C33H48F5NO2S — CID 150961682

IUPAC(7R,8R,9S,13S,14S,15R)-13-(hydroxymethyl)-15-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@@H]1CC(=O)[C@@]2(CO)CC[C@@H]3c4ccccc4C[C@@H](CCCCCN(C)CCCSCCCC(F)(F)C(F)(F)F)[C@H]3[C@H]12
InChIInChI=1S/C33H48F5NO2S/c1-23-20-28(41)31(22-40)15-13-27-26-12-6-5-10-24(26)21-25(29(27)30(23)31)11-4-3-7-16-39(2)17-9-19-42-18-8-14-32(34,35)33(36,37)38/h5-6,10,12,23,25,27,29-30,40H,3-4,7-9,11,13-22H2,1-2H3/t23-,25-,27-,29-,30+,31+/m1/s1
InChIKeyLMFRTXQZULYOLF-BAJWCEFDSA-N
MW617.81 g/mol
LogP8.15
Rot. Bonds15

About (7R,8R,9S,13S,14S,15R)-13-(hydroxymethyl)-15-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(7R,8R,9S,13S,14S,15R)-13-(hydroxymethyl)-15-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 150961682) has the molecular formula C33H48F5NO2S and a molecular weight of 617.81 g/mol. Its IUPAC name is (7R,8R,9S,13S,14S,15R)-13-(hydroxymethyl)-15-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(7R,8R,9S,13S,14S,15R)-13-(hydroxymethyl)-15-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID150961682
Molecular FormulaC33H48F5NO2S
Molecular Weight617.81 g/mol
Exact Mass617.33
IUPAC Name(7R,8R,9S,13S,14S,15R)-13-(hydroxymethyl)-15-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@@H]1CC(=O)[C@@]2(CO)CC[C@@H]3c4ccccc4C[C@@H](CCCCCN(C)CCCSCCCC(F)(F)C(F)(F)F)[C@H]3[C@H]12
InChIInChI=1S/C33H48F5NO2S/c1-23-20-28(41)31(22-40)15-13-27-26-12-6-5-10-24(26)21-25(29(27)30(23)31)11-4-3-7-16-39(2)17-9-19-42-18-8-14-32(34,35)33(36,37)38/h5-6,10,12,23,25,27,29-30,40H,3-4,7-9,11,13-22H2,1-2H3/t23-,25-,27-,29-,30+,31+/m1/s1
InChIKeyLMFRTXQZULYOLF-BAJWCEFDSA-N
XLogP8.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.81
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7R,8R,9S,13S,14S,15R)-13-(hydroxymethyl)-15-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,13S,14S,15R)-13-(hydroxymethyl)-15-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (7R,8R,9S,13S,14S,15R)-13-(hydroxymethyl)-15-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 150961682) is (7R,8R,9S,13S,14S,15R)-13-(hydroxymethyl)-15-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (7R,8R,9S,13S,14S,15R)-13-(hydroxymethyl)-15-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (7R,8R,9S,13S,14S,15R)-13-(hydroxymethyl)-15-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@@H]1CC(=O)[C@@]2(CO)CC[C@@H]3c4ccccc4C[C@@H](CCCCCN(C)CCCSCCCC(F)(F)C(F)(F)F)[C@H]3[C@H]12.
What is the InChIKey of (7R,8R,9S,13S,14S,15R)-13-(hydroxymethyl)-15-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is LMFRTXQZULYOLF-BAJWCEFDSA-N. The full InChI is InChI=1S/C33H48F5NO2S/c1-23-20-28(41)31(22-40)15-13-27-26-12-6-5-10-24(26)21-25(29(27)30(23)31)11-4-3-7-16-39(2)17-9-19-42-18-8-14-32(34,35)33(36,37)38/h5-6,10,12,23,25,27,29-30,40H,3-4,7-9,11,13-22H2,1-2H3/t23-,25-,27-,29-,30+,31+/m1/s1.
What are the key properties of (7R,8R,9S,13S,14S,15R)-13-(hydroxymethyl)-15-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(7R,8R,9S,13S,14S,15R)-13-(hydroxymethyl)-15-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 617.81 g/mol, XLogP of 8.15, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,13S,14S,15R)-13-(hydroxymethyl)-15-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 150961682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).