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

C24H37N3O3 — CID 155106542

IUPAC1-[(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
SMILESCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)Cn4ccnn4)CC[C@@H]23)C2CC[C@@](C)(O)C[C@@H]21
InChIInChI=1S/C24H37N3O3/c1-23(29)8-6-16-15-7-9-24(2)19(17(15)12-22(30-3)18(16)13-23)4-5-20(24)21(28)14-27-11-10-25-26-27/h10-11,15-20,22,29H,4-9,12-14H2,1-3H3/t15-,16?,17-,18+,19+,20-,22-,23-,24+/m1/s1
InChIKeyDJICHZDICYSYIP-IVRUCUSASA-N
MW415.58 g/mol
LogP3.49
Rot. Bonds4

About 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

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 (PubChem CID 155106542) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID155106542
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC Name1-[(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
SMILESCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)Cn4ccnn4)CC[C@@H]23)C2CC[C@@](C)(O)C[C@@H]21
InChIInChI=1S/C24H37N3O3/c1-23(29)8-6-16-15-7-9-24(2)19(17(15)12-22(30-3)18(16)13-23)4-5-20(24)21(28)14-27-11-10-25-26-27/h10-11,15-20,22,29H,4-9,12-14H2,1-3H3/t15-,16?,17-,18+,19+,20-,22-,23-,24+/m1/s1
InChIKeyDJICHZDICYSYIP-IVRUCUSASA-N
XLogP3.49
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)Cn4ccnn4)CC[C@@H]23)C2CC[C@@](C)(O)C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is DJICHZDICYSYIP-IVRUCUSASA-N. The full InChI is InChI=1S/C24H37N3O3/c1-23(29)8-6-16-15-7-9-24(2)19(17(15)12-22(30-3)18(16)13-23)4-5-20(24)21(28)14-27-11-10-25-26-27/h10-11,15-20,22,29H,4-9,12-14H2,1-3H3/t15-,16?,17-,18+,19+,20-,22-,23-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 415.58 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155106542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).