1-[(3R,5S,8R,9S,10R,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone

C26H41N3O3 — CID 146631548

IUPAC1-[(3R,5S,8R,9S,10R,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
SMILESCCOC[C@@]1(O)CC[C@@H]2[C@H]3CC[C@]4(C)[C@@H](C(=O)Cn5ccnn5)CC[C@H]4[C@@H]3CC[C@@]2(C)C1
InChIInChI=1S/C26H41N3O3/c1-4-32-17-26(31)12-9-20-18-8-11-25(3)21(19(18)7-10-24(20,2)16-26)5-6-22(25)23(30)15-29-14-13-27-28-29/h13-14,18-22,31H,4-12,15-17H2,1-3H3/t18-,19+,20+,21-,22+,24-,25-,26+/m0/s1
InChIKeyVMIGLXCWYKALCI-MMEOPNOASA-N
MW443.63 g/mol
LogP4.27
Rot. Bonds6

About 1-[(3R,5S,8R,9S,10R,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone

1-[(3R,5S,8R,9S,10R,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone (PubChem CID 146631548) has the molecular formula C26H41N3O3 and a molecular weight of 443.63 g/mol. Its IUPAC name is 1-[(3R,5S,8R,9S,10R,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,5S,8R,9S,10R,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
PubChem CID146631548
Molecular FormulaC26H41N3O3
Molecular Weight443.63 g/mol
Exact Mass443.31
IUPAC Name1-[(3R,5S,8R,9S,10R,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
SMILESCCOC[C@@]1(O)CC[C@@H]2[C@H]3CC[C@]4(C)[C@@H](C(=O)Cn5ccnn5)CC[C@H]4[C@@H]3CC[C@@]2(C)C1
InChIInChI=1S/C26H41N3O3/c1-4-32-17-26(31)12-9-20-18-8-11-25(3)21(19(18)7-10-24(20,2)16-26)5-6-22(25)23(30)15-29-14-13-27-28-29/h13-14,18-22,31H,4-12,15-17H2,1-3H3/t18-,19+,20+,21-,22+,24-,25-,26+/m0/s1
InChIKeyVMIGLXCWYKALCI-MMEOPNOASA-N
XLogP4.27
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.63
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3R,5S,8R,9S,10R,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone with MolForge

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Related Compounds

1-[(3R,5S,10S,13S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 118447426
1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(triazol-1-yl)ethanone
CID 146547741
1-[(1R,2R,5R,8R,11R,12S,15S,16S)-6-ethoxy-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(triazol-1-yl)ethanone
CID 135175814
1-[(3R,5R,10S,13S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 118442431
1-[(3R,5S,6R,8R,9S,13S,14S,17S)-3-hydroxy-6-methoxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 155106542
1-[(3R,5R,8S,9S,10R,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 138660891
1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 118548454
1-[2-[(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-3,5,13-trimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 147515304
1-[(3R,5R,10S,13S,17S)-3-(2-chloroethynyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 118442432
1-[(1R,3aR,5aS,6S,10aS)-1-hydroxy-1,5a-dimethyl-2,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-pyrazol-1-ylethanone
CID 165371741
1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 134237688
(3R,5R,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-13-methyl-17-[(2R)-1-(triazol-1-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146660069

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S,8R,9S,10R,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone?
The IUPAC name of 1-[(3R,5S,8R,9S,10R,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone (CID 146631548) is 1-[(3R,5S,8R,9S,10R,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3R,5S,8R,9S,10R,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone?
The canonical SMILES for 1-[(3R,5S,8R,9S,10R,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone is CCOC[C@@]1(O)CC[C@@H]2[C@H]3CC[C@]4(C)[C@@H](C(=O)Cn5ccnn5)CC[C@H]4[C@@H]3CC[C@@]2(C)C1.
What is the InChIKey of 1-[(3R,5S,8R,9S,10R,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone?
The InChIKey is VMIGLXCWYKALCI-MMEOPNOASA-N. The full InChI is InChI=1S/C26H41N3O3/c1-4-32-17-26(31)12-9-20-18-8-11-25(3)21(19(18)7-10-24(20,2)16-26)5-6-22(25)23(30)15-29-14-13-27-28-29/h13-14,18-22,31H,4-12,15-17H2,1-3H3/t18-,19+,20+,21-,22+,24-,25-,26+/m0/s1.
What are the key properties of 1-[(3R,5S,8R,9S,10R,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone?
1-[(3R,5S,8R,9S,10R,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone has a molecular weight of 443.63 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S,8R,9S,10R,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-5,13-dimethyl-1,2,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone is sourced from PubChem (CID 146631548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).