1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-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-(6-fluorobenzotriazol-1-yl)ethanone

C29H40FN3O3 — CID 86297401

IUPAC1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-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-(6-fluorobenzotriazol-1-yl)ethanone
SMILESCCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4nnc5ccc(F)cc54)CC[C@@H]32)C1
InChIInChI=1S/C29H40FN3O3/c1-3-36-17-29(35)13-11-20-18(15-29)4-6-22-21(20)10-12-28(2)23(22)7-8-24(28)27(34)16-33-26-14-19(30)5-9-25(26)31-32-33/h5,9,14,18,20-24,35H,3-4,6-8,10-13,15-17H2,1-2H3/t18-,20+,21-,22-,23+,24-,28+,29-/m1/s1
InChIKeyNIRLCNDACBJLIL-IFLODVFJSA-N
MW497.66 g/mol
LogP5.18
Rot. Bonds6

About 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-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-(6-fluorobenzotriazol-1-yl)ethanone

1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-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-(6-fluorobenzotriazol-1-yl)ethanone (PubChem CID 86297401) has the molecular formula C29H40FN3O3 and a molecular weight of 497.66 g/mol. Its IUPAC name is 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-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-(6-fluorobenzotriazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-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-(6-fluorobenzotriazol-1-yl)ethanone
PubChem CID86297401
Molecular FormulaC29H40FN3O3
Molecular Weight497.66 g/mol
Exact Mass497.31
IUPAC Name1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-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-(6-fluorobenzotriazol-1-yl)ethanone
SMILESCCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4nnc5ccc(F)cc54)CC[C@@H]32)C1
InChIInChI=1S/C29H40FN3O3/c1-3-36-17-29(35)13-11-20-18(15-29)4-6-22-21(20)10-12-28(2)23(22)7-8-24(28)27(34)16-33-26-14-19(30)5-9-25(26)31-32-33/h5,9,14,18,20-24,35H,3-4,6-8,10-13,15-17H2,1-2H3/t18-,20+,21-,22-,23+,24-,28+,29-/m1/s1
InChIKeyNIRLCNDACBJLIL-IFLODVFJSA-N
XLogP5.18
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-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-(6-fluorobenzotriazol-1-yl)ethanone with MolForge

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Related Compounds

2-(6-fluorobenzotriazol-1-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-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]ethanone
CID 86296229
2-(4,6-difluorobenzotriazol-2-yl)-1-[(3R,5S,8S,9S,10R,13S,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]ethanone
CID 90659730
2-(5-fluorobenzotriazol-1-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-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]ethanone
CID 117663809
2-(benzotriazol-1-yl)-1-[(3R,5R,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]ethanone
CID 117663814
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-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-(5-fluorobenzotriazol-2-yl)ethanone
CID 117663829
1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-ethyl-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-(5-fluorobenzotriazol-2-yl)ethanone
CID 117663831
2-(benzotriazol-1-yl)-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-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]ethanone
CID 117663838
2-(benzotriazol-2-yl)-1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-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]ethanone
CID 117663852
2-(5,6-difluorobenzotriazol-2-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,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]ethanone
CID 117663898
2-(5,6-difluorobenzotriazol-1-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,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]ethanone
CID 117663899
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-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-(5-fluorobenzotriazol-1-yl)ethanone
CID 117663935
2-(6-fluorobenzotriazol-1-yl)-1-[(3R,5S,8R,9R,10S,13S,14S,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]ethanone
CID 117663964

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-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-(6-fluorobenzotriazol-1-yl)ethanone?
The IUPAC name of 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-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-(6-fluorobenzotriazol-1-yl)ethanone (CID 86297401) is 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-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-(6-fluorobenzotriazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-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-(6-fluorobenzotriazol-1-yl)ethanone?
The canonical SMILES for 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-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-(6-fluorobenzotriazol-1-yl)ethanone is CCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4nnc5ccc(F)cc54)CC[C@@H]32)C1.
What is the InChIKey of 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-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-(6-fluorobenzotriazol-1-yl)ethanone?
The InChIKey is NIRLCNDACBJLIL-IFLODVFJSA-N. The full InChI is InChI=1S/C29H40FN3O3/c1-3-36-17-29(35)13-11-20-18(15-29)4-6-22-21(20)10-12-28(2)23(22)7-8-24(28)27(34)16-33-26-14-19(30)5-9-25(26)31-32-33/h5,9,14,18,20-24,35H,3-4,6-8,10-13,15-17H2,1-2H3/t18-,20+,21-,22-,23+,24-,28+,29-/m1/s1.
What are the key properties of 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-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-(6-fluorobenzotriazol-1-yl)ethanone?
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-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-(6-fluorobenzotriazol-1-yl)ethanone has a molecular weight of 497.66 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-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-(6-fluorobenzotriazol-1-yl)ethanone is sourced from PubChem (CID 86297401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).