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

C29H39F2N3O3 — CID 90659730

IUPAC2-(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
SMILESCOC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)Cn4nc5cc(F)cc(F)c5n4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C29H39F2N3O3/c1-27(36)10-11-29(16-37-3)17(14-27)4-5-19-20-6-7-22(28(20,2)9-8-21(19)29)25(35)15-34-32-24-13-18(30)12-23(31)26(24)33-34/h12-13,17,19-22,36H,4-11,14-16H2,1-3H3/t17-,19-,20-,21-,22+,27+,28-,29+/m0/s1
InChIKeyZRDJOYYZXYBFCK-IMKQHBKKSA-N
MW515.65 g/mol
LogP5.32
Rot. Bonds5

About 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

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 (PubChem CID 90659730) has the molecular formula C29H39F2N3O3 and a molecular weight of 515.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID90659730
Molecular FormulaC29H39F2N3O3
Molecular Weight515.65 g/mol
Exact Mass515.30
IUPAC Name2-(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
SMILESCOC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)Cn4nc5cc(F)cc(F)c5n4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C29H39F2N3O3/c1-27(36)10-11-29(16-37-3)17(14-27)4-5-19-20-6-7-22(28(20,2)9-8-21(19)29)25(35)15-34-32-24-13-18(30)12-23(31)26(24)33-34/h12-13,17,19-22,36H,4-11,14-16H2,1-3H3/t17-,19-,20-,21-,22+,27+,28-,29+/m0/s1
InChIKeyZRDJOYYZXYBFCK-IMKQHBKKSA-N
XLogP5.32
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)Cn4nc5cc(F)cc(F)c5n4)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of 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?
The InChIKey is ZRDJOYYZXYBFCK-IMKQHBKKSA-N. The full InChI is InChI=1S/C29H39F2N3O3/c1-27(36)10-11-29(16-37-3)17(14-27)4-5-19-20-6-7-22(28(20,2)9-8-21(19)29)25(35)15-34-32-24-13-18(30)12-23(31)26(24)33-34/h12-13,17,19-22,36H,4-11,14-16H2,1-3H3/t17-,19-,20-,21-,22+,27+,28-,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 515.65 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90659730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).