(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethyl]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C35H46F5NO2S — CID 23519816

IUPAC(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethyl]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCN(CCCSCCCC(F)(F)C(F)(F)F)CCc1ccc([C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCc4cc(O)ccc4[C@H]32)cc1
InChIInChI=1S/C35H46F5NO2S/c1-33-22-29(32-27-12-10-26(42)21-25(27)9-11-28(32)30(33)13-14-31(33)43)24-7-5-23(6-8-24)15-18-41(2)17-4-20-44-19-3-16-34(36,37)35(38,39)40/h5-8,10,12,21,28-32,42-43H,3-4,9,11,13-20,22H2,1-2H3/t28-,29+,30-,31-,32+,33-/m0/s1
InChIKeyISMJBGAYTPONTO-VVRUPBQJSA-N
MW639.81 g/mol
LogP8.58
Rot. Bonds12

About (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethyl]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethyl]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 23519816) has the molecular formula C35H46F5NO2S and a molecular weight of 639.81 g/mol. Its IUPAC name is (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethyl]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethyl]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID23519816
Molecular FormulaC35H46F5NO2S
Molecular Weight639.81 g/mol
Exact Mass639.32
IUPAC Name(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethyl]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCN(CCCSCCCC(F)(F)C(F)(F)F)CCc1ccc([C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCc4cc(O)ccc4[C@H]32)cc1
InChIInChI=1S/C35H46F5NO2S/c1-33-22-29(32-27-12-10-26(42)21-25(27)9-11-28(32)30(33)13-14-31(33)43)24-7-5-23(6-8-24)15-18-41(2)17-4-20-44-19-3-16-34(36,37)35(38,39)40/h5-8,10,12,21,28-32,42-43H,3-4,9,11,13-20,22H2,1-2H3/t28-,29+,30-,31-,32+,33-/m0/s1
InChIKeyISMJBGAYTPONTO-VVRUPBQJSA-N
XLogP8.58
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.81
LogP ≤ 58.58
H-Bond Donors ≤ 52
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 (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethyl]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol 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

(8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 21138149
N-butyl-2-[5-[4-[(8S,9R,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfanyl]-N-methylacetamide
CID 21121480
(8S,9R,11S,13S,14S,17S)-11-[4-(2-iodoethoxy)phenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10792026
11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 143816390
(7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
CID 15838153
(8S,9S,11S,13S,14S,17S)-11,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 23619914
(7R,13S,17S)-7,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;1-(4,4,5,5,5-pentafluoropentylsulfanyl)undecane
CID 143178590
(8S,9S,13S,14S,17S)-11-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 53326332
(8S,9R,13S,14S)-11-(hydroxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 154501966
(8S,11S,13S,14S,17S)-11-[4-[1-(cyclopropylmethyl)azetidin-3-yl]oxyphenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57406861
(8S,9S,11S,13S,14S,17S)-13-methyl-11-[5-[methyl(4-methylpentyl)amino]pentyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 69339107
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326

Frequently Asked Questions

What is the IUPAC name of (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethyl]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethyl]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 23519816) is (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethyl]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethyl]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethyl]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is CN(CCCSCCCC(F)(F)C(F)(F)F)CCc1ccc([C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCc4cc(O)ccc4[C@H]32)cc1.
What is the InChIKey of (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethyl]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is ISMJBGAYTPONTO-VVRUPBQJSA-N. The full InChI is InChI=1S/C35H46F5NO2S/c1-33-22-29(32-27-12-10-26(42)21-25(27)9-11-28(32)30(33)13-14-31(33)43)24-7-5-23(6-8-24)15-18-41(2)17-4-20-44-19-3-16-34(36,37)35(38,39)40/h5-8,10,12,21,28-32,42-43H,3-4,9,11,13-20,22H2,1-2H3/t28-,29+,30-,31-,32+,33-/m0/s1.
What are the key properties of (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethyl]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethyl]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 639.81 g/mol, XLogP of 8.58, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[2-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]ethyl]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 23519816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).