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

C27H31N3O2 — CID 102425537

IUPAC(8R,9S,13S,14S,17S)-17-(1-benzyltriazol-4-yl)-13-methyl-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(Cc2ccccc2)nn1
InChIInChI=1S/C27H31N3O2/c1-26-13-11-22-21-10-8-20(31)15-19(21)7-9-23(22)24(26)12-14-27(26,32)25-17-30(29-28-25)16-18-5-3-2-4-6-18/h2-6,8,10,15,17,22-24,31-32H,7,9,11-14,16H2,1H3/t22-,23-,24+,26+,27-/m1/s1
InChIKeyUAZDHTMHWAKFRT-OBOOOKMBSA-N
MW429.56 g/mol
LogP4.78
Rot. Bonds3

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

(8R,9S,13S,14S,17S)-17-(1-benzyltriazol-4-yl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 102425537) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-17-(1-benzyltriazol-4-yl)-13-methyl-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)-17-(1-benzyltriazol-4-yl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID102425537
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name(8R,9S,13S,14S,17S)-17-(1-benzyltriazol-4-yl)-13-methyl-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(Cc2ccccc2)nn1
InChIInChI=1S/C27H31N3O2/c1-26-13-11-22-21-10-8-20(31)15-19(21)7-9-23(22)24(26)12-14-27(26,32)25-17-30(29-28-25)16-18-5-3-2-4-6-18/h2-6,8,10,15,17,22-24,31-32H,7,9,11-14,16H2,1H3/t22-,23-,24+,26+,27-/m1/s1
InChIKeyUAZDHTMHWAKFRT-OBOOOKMBSA-N
XLogP4.78
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (8R,9S,13S,14S,17S)-17-(1-benzyltriazol-4-yl)-13-methyl-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)-17-(1-benzyltriazol-4-yl)-13-methyl-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)-17-(1-benzyltriazol-4-yl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 102425537) is (8R,9S,13S,14S,17S)-17-(1-benzyltriazol-4-yl)-13-methyl-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)-17-(1-benzyltriazol-4-yl)-13-methyl-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)-17-(1-benzyltriazol-4-yl)-13-methyl-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(Cc2ccccc2)nn1.
What is the InChIKey of (8R,9S,13S,14S,17S)-17-(1-benzyltriazol-4-yl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is UAZDHTMHWAKFRT-OBOOOKMBSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-26-13-11-22-21-10-8-20(31)15-19(21)7-9-23(22)24(26)12-14-27(26,32)25-17-30(29-28-25)16-18-5-3-2-4-6-18/h2-6,8,10,15,17,22-24,31-32H,7,9,11-14,16H2,1H3/t22-,23-,24+,26+,27-/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-17-(1-benzyltriazol-4-yl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,17S)-17-(1-benzyltriazol-4-yl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 429.56 g/mol, XLogP of 4.78, 3 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)-17-(1-benzyltriazol-4-yl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 102425537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).