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

C24H41N3O3 — CID 144797538

IUPAC1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazolidin-1-yl)ethanone
SMILESC[C@@]1(O)CC[C@]2(CO)C3CC[C@]4(C)[C@@H](C(=O)CN5CCNN5)CC[C@H]4[C@@H]3CC[C@H]2C1
InChIInChI=1S/C24H41N3O3/c1-22(30)9-10-24(15-28)16(13-22)3-4-17-18-5-6-20(23(18,2)8-7-19(17)24)21(29)14-27-12-11-25-26-27/h16-20,25-26,28,30H,3-15H2,1-2H3/t16-,17-,18-,19?,20+,22+,23-,24+/m0/s1
InChIKeyITBVYOJHPUMWMR-PGJYXRGDSA-N
MW419.61 g/mol
LogP2.26
Rot. Bonds4

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

1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazolidin-1-yl)ethanone (PubChem CID 144797538) has the molecular formula C24H41N3O3 and a molecular weight of 419.61 g/mol. Its IUPAC name is 1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazolidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazolidin-1-yl)ethanone
PubChem CID144797538
Molecular FormulaC24H41N3O3
Molecular Weight419.61 g/mol
Exact Mass419.31
IUPAC Name1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazolidin-1-yl)ethanone
SMILESC[C@@]1(O)CC[C@]2(CO)C3CC[C@]4(C)[C@@H](C(=O)CN5CCNN5)CC[C@H]4[C@@H]3CC[C@H]2C1
InChIInChI=1S/C24H41N3O3/c1-22(30)9-10-24(15-28)16(13-22)3-4-17-18-5-6-20(23(18,2)8-7-19(17)24)21(29)14-27-12-11-25-26-27/h16-20,25-26,28,30H,3-15H2,1-2H3/t16-,17-,18-,19?,20+,22+,23-,24+/m0/s1
InChIKeyITBVYOJHPUMWMR-PGJYXRGDSA-N
XLogP2.26
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-(4-methylpiperazin-1-yl)ethanone
CID 122471545
2-hydroxy-1-[(3R,8R,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 158918844
1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 122471550
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-[(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
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
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-[amino-[(1E,4Z)-2-aminocycloocta-1,4-dien-1-yl]amino]-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 174117692
1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(3-methylpyrazol-1-yl)ethanone
CID 122471553
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-[(5S,8S,9S,10R,13S,14S,17S)-10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 130378571
1-[2-[(3R,5R,8S,10R,13S,17S)-10-(fluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139403444

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazolidin-1-yl)ethanone?
The IUPAC name of 1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazolidin-1-yl)ethanone (CID 144797538) is 1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazolidin-1-yl)ethanone.
What is the SMILES notation for 1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazolidin-1-yl)ethanone?
The canonical SMILES for 1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazolidin-1-yl)ethanone is C[C@@]1(O)CC[C@]2(CO)C3CC[C@]4(C)[C@@H](C(=O)CN5CCNN5)CC[C@H]4[C@@H]3CC[C@H]2C1.
What is the InChIKey of 1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazolidin-1-yl)ethanone?
The InChIKey is ITBVYOJHPUMWMR-PGJYXRGDSA-N. The full InChI is InChI=1S/C24H41N3O3/c1-22(30)9-10-24(15-28)16(13-22)3-4-17-18-5-6-20(23(18,2)8-7-19(17)24)21(29)14-27-12-11-25-26-27/h16-20,25-26,28,30H,3-15H2,1-2H3/t16-,17-,18-,19?,20+,22+,23-,24+/m0/s1.
What are the key properties of 1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazolidin-1-yl)ethanone?
1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazolidin-1-yl)ethanone has a molecular weight of 419.61 g/mol, XLogP of 2.26, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S,8S,10R,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazolidin-1-yl)ethanone is sourced from PubChem (CID 144797538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).