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

C30H42FN3O3 — CID 123361143

IUPAC2-(7-fluorobenzotriazol-1-yl)-1-[3-hydroxy-10-(2-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCOCCC12CCC(C)(O)CC1CCC1C3CCC(C(=O)Cn4nnc5cccc(F)c54)C3(C)CCC12
InChIInChI=1S/C30H42FN3O3/c1-28(36)13-14-30(15-16-37-3)19(17-28)7-8-20-21-9-10-23(29(21,2)12-11-22(20)30)26(35)18-34-27-24(31)5-4-6-25(27)32-33-34/h4-6,19-23,36H,7-18H2,1-3H3
InChIKeySYJTYLJCMXUBGY-UHFFFAOYSA-N
MW511.68 g/mol
LogP5.57
Rot. Bonds6

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

2-(7-fluorobenzotriazol-1-yl)-1-[3-hydroxy-10-(2-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 123361143) has the molecular formula C30H42FN3O3 and a molecular weight of 511.68 g/mol. Its IUPAC name is 2-(7-fluorobenzotriazol-1-yl)-1-[3-hydroxy-10-(2-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name2-(7-fluorobenzotriazol-1-yl)-1-[3-hydroxy-10-(2-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID123361143
Molecular FormulaC30H42FN3O3
Molecular Weight511.68 g/mol
Exact Mass511.32
IUPAC Name2-(7-fluorobenzotriazol-1-yl)-1-[3-hydroxy-10-(2-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCOCCC12CCC(C)(O)CC1CCC1C3CCC(C(=O)Cn4nnc5cccc(F)c54)C3(C)CCC12
InChIInChI=1S/C30H42FN3O3/c1-28(36)13-14-30(15-16-37-3)19(17-28)7-8-20-21-9-10-23(29(21,2)12-11-22(20)30)26(35)18-34-27-24(31)5-4-6-25(27)32-33-34/h4-6,19-23,36H,7-18H2,1-3H3
InChIKeySYJTYLJCMXUBGY-UHFFFAOYSA-N
XLogP5.57
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.68
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(5-methoxybenzotriazol-1-yl)ethanone
CID 166834310
1-[(3R,5S,8R,9S,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]-2-(7-methoxybenzotriazol-1-yl)ethanone
CID 121292055
2-(4-fluorobenzotriazol-2-yl)-1-[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 123257339
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-(6-fluorobenzotriazol-1-yl)ethanone
CID 122471676
1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(6-methoxyindazol-2-yl)ethanone
CID 134243442
1-[(3R,5R,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-(5-methoxybenzotriazol-1-yl)ethanone
CID 142612895
2-(4,5-difluorobenzotriazol-1-yl)-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]ethanone
CID 122471683
[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(2-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(3-methylphenyl)methanone
CID 170199863
2-(4,6-difluorobenzotriazol-1-yl)-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]ethanone
CID 122471686
2-(5-fluorobenzotriazol-1-yl)-1-[(3R,5R,8R,9S,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 121291893
2-(benzimidazol-1-yl)-1-[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 123995411
1-[(3R,5R,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]-2-(4-methoxybenzotriazol-2-yl)ethanone
CID 122501907

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluorobenzotriazol-1-yl)-1-[3-hydroxy-10-(2-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 2-(7-fluorobenzotriazol-1-yl)-1-[3-hydroxy-10-(2-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 123361143) is 2-(7-fluorobenzotriazol-1-yl)-1-[3-hydroxy-10-(2-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 2-(7-fluorobenzotriazol-1-yl)-1-[3-hydroxy-10-(2-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 2-(7-fluorobenzotriazol-1-yl)-1-[3-hydroxy-10-(2-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is COCCC12CCC(C)(O)CC1CCC1C3CCC(C(=O)Cn4nnc5cccc(F)c54)C3(C)CCC12.
What is the InChIKey of 2-(7-fluorobenzotriazol-1-yl)-1-[3-hydroxy-10-(2-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is SYJTYLJCMXUBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42FN3O3/c1-28(36)13-14-30(15-16-37-3)19(17-28)7-8-20-21-9-10-23(29(21,2)12-11-22(20)30)26(35)18-34-27-24(31)5-4-6-25(27)32-33-34/h4-6,19-23,36H,7-18H2,1-3H3.
What are the key properties of 2-(7-fluorobenzotriazol-1-yl)-1-[3-hydroxy-10-(2-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
2-(7-fluorobenzotriazol-1-yl)-1-[3-hydroxy-10-(2-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 511.68 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluorobenzotriazol-1-yl)-1-[3-hydroxy-10-(2-methoxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 123361143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).