(3R,5S,8R,9S,10S,13S,14S,17R)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-ethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

C35H49F3N2O4S — CID 155556930

IUPAC(3R,5S,8R,9S,10S,13S,14S,17R)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-ethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(CN5CC(C)N(S(=O)(=O)c6ccccc6C(F)(F)F)CC5C)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C35H49F3N2O4S/c1-6-34(42)16-14-28-26-12-11-25-19-33(41,18-17-31(25,4)27(26)13-15-32(28,34)5)22-39-20-24(3)40(21-23(39)2)45(43,44)30-10-8-7-9-29(30)35(36,37)38/h1,7-10,23-28,41-42H,11-22H2,2-5H3/t23?,24?,25-,26+,27-,28-,31-,32-,33+,34-/m0/s1
InChIKeyBPSYMZDGGLPWHZ-TXFUIGSWSA-N
MW650.85 g/mol
LogP5.93
Rot. Bonds4

About (3R,5S,8R,9S,10S,13S,14S,17R)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-ethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

(3R,5S,8R,9S,10S,13S,14S,17R)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-ethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 155556930) has the molecular formula C35H49F3N2O4S and a molecular weight of 650.85 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S,17R)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-ethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3R,5S,8R,9S,10S,13S,14S,17R)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-ethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID155556930
Molecular FormulaC35H49F3N2O4S
Molecular Weight650.85 g/mol
Exact Mass650.34
IUPAC Name(3R,5S,8R,9S,10S,13S,14S,17R)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-ethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(CN5CC(C)N(S(=O)(=O)c6ccccc6C(F)(F)F)CC5C)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C35H49F3N2O4S/c1-6-34(42)16-14-28-26-12-11-25-19-33(41,18-17-31(25,4)27(26)13-15-32(28,34)5)22-39-20-24(3)40(21-23(39)2)45(43,44)30-10-8-7-9-29(30)35(36,37)38/h1,7-10,23-28,41-42H,11-22H2,2-5H3/t23?,24?,25-,26+,27-,28-,31-,32-,33+,34-/m0/s1
InChIKeyBPSYMZDGGLPWHZ-TXFUIGSWSA-N
XLogP5.93
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.85
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,5S,8R,9S,10S,13S,14S,17R)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-ethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14S,17R)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-ethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3R,5S,8R,9S,10S,13S,14S,17R)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-ethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (CID 155556930) is (3R,5S,8R,9S,10S,13S,14S,17R)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-ethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3R,5S,8R,9S,10S,13S,14S,17R)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-ethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3R,5S,8R,9S,10S,13S,14S,17R)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-ethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(CN5CC(C)N(S(=O)(=O)c6ccccc6C(F)(F)F)CC5C)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S,17R)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-ethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is BPSYMZDGGLPWHZ-TXFUIGSWSA-N. The full InChI is InChI=1S/C35H49F3N2O4S/c1-6-34(42)16-14-28-26-12-11-25-19-33(41,18-17-31(25,4)27(26)13-15-32(28,34)5)22-39-20-24(3)40(21-23(39)2)45(43,44)30-10-8-7-9-29(30)35(36,37)38/h1,7-10,23-28,41-42H,11-22H2,2-5H3/t23?,24?,25-,26+,27-,28-,31-,32-,33+,34-/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S,17R)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-ethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
(3R,5S,8R,9S,10S,13S,14S,17R)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-ethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 650.85 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10S,13S,14S,17R)-3-[[2,5-dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-17-ethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 155556930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).