(8R,9S,13R,14S,16R,17S)-13-methyl-3-phenylmethoxy-16-(4-phenyltriazol-1-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C33H35N3O2 — CID 122222087

IUPAC(8R,9S,13R,14S,16R,17S)-13-methyl-3-phenylmethoxy-16-(4-phenyltriazol-1-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1C[C@@H](n1cc(-c3ccccc3)nn1)[C@H]2O
InChIInChI=1S/C33H35N3O2/c1-33-17-16-27-26-15-13-25(38-21-22-8-4-2-5-9-22)18-24(26)12-14-28(27)29(33)19-31(32(33)37)36-20-30(34-35-36)23-10-6-3-7-11-23/h2-11,13,15,18,20,27-29,31-32,37H,12,14,16-17,19,21H2,1H3/t27-,28-,29+,31-,32-,33-/m1/s1
InChIKeyDYNGWIORNSJJCN-NJMKYPMXSA-N
MW505.66 g/mol
LogP6.59
Rot. Bonds5

About (8R,9S,13R,14S,16R,17S)-13-methyl-3-phenylmethoxy-16-(4-phenyltriazol-1-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(8R,9S,13R,14S,16R,17S)-13-methyl-3-phenylmethoxy-16-(4-phenyltriazol-1-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 122222087) has the molecular formula C33H35N3O2 and a molecular weight of 505.66 g/mol. Its IUPAC name is (8R,9S,13R,14S,16R,17S)-13-methyl-3-phenylmethoxy-16-(4-phenyltriazol-1-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,13R,14S,16R,17S)-13-methyl-3-phenylmethoxy-16-(4-phenyltriazol-1-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID122222087
Molecular FormulaC33H35N3O2
Molecular Weight505.66 g/mol
Exact Mass505.27
IUPAC Name(8R,9S,13R,14S,16R,17S)-13-methyl-3-phenylmethoxy-16-(4-phenyltriazol-1-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1C[C@@H](n1cc(-c3ccccc3)nn1)[C@H]2O
InChIInChI=1S/C33H35N3O2/c1-33-17-16-27-26-15-13-25(38-21-22-8-4-2-5-9-22)18-24(26)12-14-28(27)29(33)19-31(32(33)37)36-20-30(34-35-36)23-10-6-3-7-11-23/h2-11,13,15,18,20,27-29,31-32,37H,12,14,16-17,19,21H2,1H3/t27-,28-,29+,31-,32-,33-/m1/s1
InChIKeyDYNGWIORNSJJCN-NJMKYPMXSA-N
XLogP6.59
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8R,9S,13R,14S,16R,17S)-13-methyl-3-phenylmethoxy-16-(4-phenyltriazol-1-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)-(4-methylpiperazin-1-yl)methanone
CID 11202619
(8R,9S,13S,14S)-16-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 90808021
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 71509098
(13S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 177290867
2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol
CID 22858087
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;phenylmethoxymethylbenzene
CID 20833555
3-[[(8R,9S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propan-1-ol
CID 126565127
(8S,9R,13R,14R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
CID 131700269
[(8R,9S,13S,14S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 87396758
(8R,9S,13S,14S,16R,17R)-16-bromo-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 69232931
13-methyl-3-phenylmethoxy-17-(2H-triazol-4-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 172874372
(13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(dimethylamino)acetate
CID 123736879

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13R,14S,16R,17S)-13-methyl-3-phenylmethoxy-16-(4-phenyltriazol-1-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,13R,14S,16R,17S)-13-methyl-3-phenylmethoxy-16-(4-phenyltriazol-1-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 122222087) is (8R,9S,13R,14S,16R,17S)-13-methyl-3-phenylmethoxy-16-(4-phenyltriazol-1-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,13R,14S,16R,17S)-13-methyl-3-phenylmethoxy-16-(4-phenyltriazol-1-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,13R,14S,16R,17S)-13-methyl-3-phenylmethoxy-16-(4-phenyltriazol-1-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is C[C@@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1C[C@@H](n1cc(-c3ccccc3)nn1)[C@H]2O.
What is the InChIKey of (8R,9S,13R,14S,16R,17S)-13-methyl-3-phenylmethoxy-16-(4-phenyltriazol-1-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is DYNGWIORNSJJCN-NJMKYPMXSA-N. The full InChI is InChI=1S/C33H35N3O2/c1-33-17-16-27-26-15-13-25(38-21-22-8-4-2-5-9-22)18-24(26)12-14-28(27)29(33)19-31(32(33)37)36-20-30(34-35-36)23-10-6-3-7-11-23/h2-11,13,15,18,20,27-29,31-32,37H,12,14,16-17,19,21H2,1H3/t27-,28-,29+,31-,32-,33-/m1/s1.
What are the key properties of (8R,9S,13R,14S,16R,17S)-13-methyl-3-phenylmethoxy-16-(4-phenyltriazol-1-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
(8R,9S,13R,14S,16R,17S)-13-methyl-3-phenylmethoxy-16-(4-phenyltriazol-1-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 505.66 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13R,14S,16R,17S)-13-methyl-3-phenylmethoxy-16-(4-phenyltriazol-1-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 122222087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).