(8R,9S,13S,14S,17S)-13-methyl-17-[1-(2-phenylethyl)triazol-4-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C28H33N3O2 — CID 162646789

IUPAC(8R,9S,13S,14S,17S)-13-methyl-17-[1-(2-phenylethyl)triazol-4-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCc2ccccc2)nn1
InChIInChI=1S/C28H33N3O2/c1-27-14-11-23-22-10-8-21(32)17-20(22)7-9-24(23)25(27)12-15-28(27,33)26-18-31(30-29-26)16-13-19-5-3-2-4-6-19/h2-6,8,10,17-18,23-25,32-33H,7,9,11-16H2,1H3/t23-,24-,25+,27+,28-/m1/s1
InChIKeyZMTQWRMTZVSHNR-NHDOVPPCSA-N
MW443.59 g/mol
LogP4.97
Rot. Bonds4

About (8R,9S,13S,14S,17S)-13-methyl-17-[1-(2-phenylethyl)triazol-4-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,17S)-13-methyl-17-[1-(2-phenylethyl)triazol-4-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 162646789) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-13-methyl-17-[1-(2-phenylethyl)triazol-4-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-13-methyl-17-[1-(2-phenylethyl)triazol-4-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID162646789
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name(8R,9S,13S,14S,17S)-13-methyl-17-[1-(2-phenylethyl)triazol-4-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCc2ccccc2)nn1
InChIInChI=1S/C28H33N3O2/c1-27-14-11-23-22-10-8-21(32)17-20(22)7-9-24(23)25(27)12-15-28(27,33)26-18-31(30-29-26)16-13-19-5-3-2-4-6-19/h2-6,8,10,17-18,23-25,32-33H,7,9,11-16H2,1H3/t23-,24-,25+,27+,28-/m1/s1
InChIKeyZMTQWRMTZVSHNR-NHDOVPPCSA-N
XLogP4.97
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (8R,9S,13S,14S,17S)-13-methyl-17-[1-(2-phenylethyl)triazol-4-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-13-methyl-17-[1-(2-phenylethyl)triazol-4-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,13S,14S,17S)-13-methyl-17-[1-(2-phenylethyl)triazol-4-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 162646789) is (8R,9S,13S,14S,17S)-13-methyl-17-[1-(2-phenylethyl)triazol-4-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,13S,14S,17S)-13-methyl-17-[1-(2-phenylethyl)triazol-4-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,13S,14S,17S)-13-methyl-17-[1-(2-phenylethyl)triazol-4-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCc2ccccc2)nn1.
What is the InChIKey of (8R,9S,13S,14S,17S)-13-methyl-17-[1-(2-phenylethyl)triazol-4-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is ZMTQWRMTZVSHNR-NHDOVPPCSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-27-14-11-23-22-10-8-21(32)17-20(22)7-9-24(23)25(27)12-15-28(27,33)26-18-31(30-29-26)16-13-19-5-3-2-4-6-19/h2-6,8,10,17-18,23-25,32-33H,7,9,11-16H2,1H3/t23-,24-,25+,27+,28-/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-13-methyl-17-[1-(2-phenylethyl)triazol-4-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,17S)-13-methyl-17-[1-(2-phenylethyl)triazol-4-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 443.59 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-13-methyl-17-[1-(2-phenylethyl)triazol-4-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 162646789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).