(7R,8R,9S,13S,14S)-3-hydroxy-13-methyl-7-[5-[(2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C33H46F5NO2S — CID 22941804

IUPAC(7R,8R,9S,13S,14S)-3-hydroxy-13-methyl-7-[5-[(2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCN4CCC[C@H]4CSCCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C33H46F5NO2S/c1-31-15-13-27-26-10-9-25(40)20-23(26)19-22(30(27)28(31)11-12-29(31)41)7-3-2-4-16-39-17-5-8-24(39)21-42-18-6-14-32(34,35)33(36,37)38/h9-10,20,22,24,27-28,30,40H,2-8,11-19,21H2,1H3/t22-,24+,27-,28+,30-,31+/m1/s1
InChIKeyYOVLMZRSKMAWLY-RYPWWZEFSA-N
MW615.79 g/mol
LogP8.78
Rot. Bonds12

About (7R,8R,9S,13S,14S)-3-hydroxy-13-methyl-7-[5-[(2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(7R,8R,9S,13S,14S)-3-hydroxy-13-methyl-7-[5-[(2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 22941804) has the molecular formula C33H46F5NO2S and a molecular weight of 615.79 g/mol. Its IUPAC name is (7R,8R,9S,13S,14S)-3-hydroxy-13-methyl-7-[5-[(2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]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)-3-hydroxy-13-methyl-7-[5-[(2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID22941804
Molecular FormulaC33H46F5NO2S
Molecular Weight615.79 g/mol
Exact Mass615.32
IUPAC Name(7R,8R,9S,13S,14S)-3-hydroxy-13-methyl-7-[5-[(2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCN4CCC[C@H]4CSCCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C33H46F5NO2S/c1-31-15-13-27-26-10-9-25(40)20-23(26)19-22(30(27)28(31)11-12-29(31)41)7-3-2-4-16-39-17-5-8-24(39)21-42-18-6-14-32(34,35)33(36,37)38/h9-10,20,22,24,27-28,30,40H,2-8,11-19,21H2,1H3/t22-,24+,27-,28+,30-,31+/m1/s1
InChIKeyYOVLMZRSKMAWLY-RYPWWZEFSA-N
XLogP8.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.79
LogP ≤ 58.78
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)-3-hydroxy-13-methyl-7-[5-[(2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7R,8R,9S,13S,14S,17S)-13-methyl-7-[5-[(2R)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 15542229
(7R,8R,9S,13S,14S,17S)-13,17-dimethyl-7-[5-[2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 57241782
(7R,8R,9S,13S,14S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22941810
(7R)-3-hydroxy-13-methyl-17-methylidene-7-[8-(4,4,5,5,5-pentafluoropentylsulfinyl)octyl]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-one
CID 143089086
(7R,8R,13S,14R)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 155301605
(7S,8S,9S,13S,14S,17R)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124840303
(7R,8R,9S,13S,14R,17S)-13-methyl-7-[9-[(S)-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 125117280
[(7R,8R,9S,13S,14S)-13-methyl-17-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 172551847
(7R,8R,9S,13S,14S,17S)-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonimidoyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 176964388
[(7R,8R,9S,13S,14S)-13-methyl-17-oxo-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 4-pyridin-4-ylpiperidine-1-carboxylate
CID 176870808
(7S,13S)-3,7-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 59103731
[(8R,9S,13S,14S)-3-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 123632704

Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,13S,14S)-3-hydroxy-13-methyl-7-[5-[(2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]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)-3-hydroxy-13-methyl-7-[5-[(2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 22941804) is (7R,8R,9S,13S,14S)-3-hydroxy-13-methyl-7-[5-[(2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]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)-3-hydroxy-13-methyl-7-[5-[(2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]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)-3-hydroxy-13-methyl-7-[5-[(2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCN4CCC[C@H]4CSCCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (7R,8R,9S,13S,14S)-3-hydroxy-13-methyl-7-[5-[(2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is YOVLMZRSKMAWLY-RYPWWZEFSA-N. The full InChI is InChI=1S/C33H46F5NO2S/c1-31-15-13-27-26-10-9-25(40)20-23(26)19-22(30(27)28(31)11-12-29(31)41)7-3-2-4-16-39-17-5-8-24(39)21-42-18-6-14-32(34,35)33(36,37)38/h9-10,20,22,24,27-28,30,40H,2-8,11-19,21H2,1H3/t22-,24+,27-,28+,30-,31+/m1/s1.
What are the key properties of (7R,8R,9S,13S,14S)-3-hydroxy-13-methyl-7-[5-[(2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(7R,8R,9S,13S,14S)-3-hydroxy-13-methyl-7-[5-[(2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 615.79 g/mol, XLogP of 8.78, 12 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)-3-hydroxy-13-methyl-7-[5-[(2S)-2-(4,4,5,5,5-pentafluoropentylsulfanylmethyl)pyrrolidin-1-yl]pentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 22941804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).