2-(1,3-dihydrotriazol-2-yl)-1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C24H39N3O3 — CID 163586986

IUPAC2-(1,3-dihydrotriazol-2-yl)-1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCOC[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1C2CC[C@]2(C)[C@@H](C(=O)CN3NC=CN3)CC[C@@H]12
InChIInChI=1S/C24H39N3O3/c1-23-9-8-20-18(4-3-16-13-17(28)7-10-24(16,20)15-30-2)19(23)5-6-21(23)22(29)14-27-25-11-12-26-27/h11-12,16-21,25-26,28H,3-10,13-15H2,1-2H3/t16-,17+,18-,19-,20?,21+,23-,24+/m0/s1
InChIKeyGMHSVDJOIALHPE-VTVPPWSOSA-N
MW417.59 g/mol
LogP3.00
Rot. Bonds5

About 2-(1,3-dihydrotriazol-2-yl)-1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

2-(1,3-dihydrotriazol-2-yl)-1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 163586986) has the molecular formula C24H39N3O3 and a molecular weight of 417.59 g/mol. Its IUPAC name is 2-(1,3-dihydrotriazol-2-yl)-1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-dihydrotriazol-2-yl)-1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID163586986
Molecular FormulaC24H39N3O3
Molecular Weight417.59 g/mol
Exact Mass417.30
IUPAC Name2-(1,3-dihydrotriazol-2-yl)-1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCOC[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1C2CC[C@]2(C)[C@@H](C(=O)CN3NC=CN3)CC[C@@H]12
InChIInChI=1S/C24H39N3O3/c1-23-9-8-20-18(4-3-16-13-17(28)7-10-24(16,20)15-30-2)19(23)5-6-21(23)22(29)14-27-25-11-12-26-27/h11-12,16-21,25-26,28H,3-10,13-15H2,1-2H3/t16-,17+,18-,19-,20?,21+,23-,24+/m0/s1
InChIKeyGMHSVDJOIALHPE-VTVPPWSOSA-N
XLogP3.00
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-dihydrotriazol-2-yl)-1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

2-[2-(2-aminopropyl)hydrazinyl]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 122485204
2-hydroxy-1-[(3R,5S,9S,14S)-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 90251779
1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 144797556
1-[(3S,5R,8S,9S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 130378554
2-hydroxy-1-[(3S,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10125848
1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylethanone
CID 138660943
2-(4-acetylpiperazin-1-yl)-1-[(3S,8S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 155236488
2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S)-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]ethanone
CID 156626717
2-bromo-1-[(3R,5S,8S,9S,10R,13S,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]ethanone
CID 144797541
1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
CID 69464289
2-chloro-1-[(3R,5S,8S,9R,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 125029051
1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
CID 68517833

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydrotriazol-2-yl)-1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 2-(1,3-dihydrotriazol-2-yl)-1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 163586986) is 2-(1,3-dihydrotriazol-2-yl)-1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 2-(1,3-dihydrotriazol-2-yl)-1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 2-(1,3-dihydrotriazol-2-yl)-1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is COC[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1C2CC[C@]2(C)[C@@H](C(=O)CN3NC=CN3)CC[C@@H]12.
What is the InChIKey of 2-(1,3-dihydrotriazol-2-yl)-1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is GMHSVDJOIALHPE-VTVPPWSOSA-N. The full InChI is InChI=1S/C24H39N3O3/c1-23-9-8-20-18(4-3-16-13-17(28)7-10-24(16,20)15-30-2)19(23)5-6-21(23)22(29)14-27-25-11-12-26-27/h11-12,16-21,25-26,28H,3-10,13-15H2,1-2H3/t16-,17+,18-,19-,20?,21+,23-,24+/m0/s1.
What are the key properties of 2-(1,3-dihydrotriazol-2-yl)-1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
2-(1,3-dihydrotriazol-2-yl)-1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 417.59 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydrotriazol-2-yl)-1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 163586986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).