2-(4,6-difluoro-2,3-dihydrobenzotriazol-1-yl)-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]ethanone

C28H39F2N3O2 — CID 121292123

IUPAC2-(4,6-difluoro-2,3-dihydrobenzotriazol-1-yl)-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]ethanone
SMILESC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CN4NNc5c(F)cc(F)cc54)CC[C@@H]32)C1
InChIInChI=1S/C28H39F2N3O2/c1-26(35)10-11-27(2)16(14-26)4-5-18-19-6-7-21(28(19,3)9-8-20(18)27)24(34)15-33-23-13-17(29)12-22(30)25(23)31-32-33/h12-13,16,18-21,31-32,35H,4-11,14-15H2,1-3H3/t16-,18-,19-,20-,21+,26+,27-,28-/m0/s1
InChIKeyKKFIDIULONHLJQ-PPJITOFRSA-N
MW487.64 g/mol
LogP5.60
Rot. Bonds3

About 2-(4,6-difluoro-2,3-dihydrobenzotriazol-1-yl)-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]ethanone

2-(4,6-difluoro-2,3-dihydrobenzotriazol-1-yl)-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]ethanone (PubChem CID 121292123) has the molecular formula C28H39F2N3O2 and a molecular weight of 487.64 g/mol. Its IUPAC name is 2-(4,6-difluoro-2,3-dihydrobenzotriazol-1-yl)-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]ethanone.

Molecular Properties

Compound Name2-(4,6-difluoro-2,3-dihydrobenzotriazol-1-yl)-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]ethanone
PubChem CID121292123
Molecular FormulaC28H39F2N3O2
Molecular Weight487.64 g/mol
Exact Mass487.30
IUPAC Name2-(4,6-difluoro-2,3-dihydrobenzotriazol-1-yl)-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]ethanone
SMILESC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CN4NNc5c(F)cc(F)cc54)CC[C@@H]32)C1
InChIInChI=1S/C28H39F2N3O2/c1-26(35)10-11-27(2)16(14-26)4-5-18-19-6-7-21(28(19,3)9-8-20(18)27)24(34)15-33-23-13-17(29)12-22(30)25(23)31-32-33/h12-13,16,18-21,31-32,35H,4-11,14-15H2,1-3H3/t16-,18-,19-,20-,21+,26+,27-,28-/m0/s1
InChIKeyKKFIDIULONHLJQ-PPJITOFRSA-N
XLogP5.60
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(4,6-difluoro-2,3-dihydrobenzotriazol-1-yl)-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]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-difluoro-2,3-dihydrobenzotriazol-1-yl)-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]ethanone?
The IUPAC name of 2-(4,6-difluoro-2,3-dihydrobenzotriazol-1-yl)-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]ethanone (CID 121292123) is 2-(4,6-difluoro-2,3-dihydrobenzotriazol-1-yl)-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]ethanone.
What is the SMILES notation for 2-(4,6-difluoro-2,3-dihydrobenzotriazol-1-yl)-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]ethanone?
The canonical SMILES for 2-(4,6-difluoro-2,3-dihydrobenzotriazol-1-yl)-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]ethanone is C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CN4NNc5c(F)cc(F)cc54)CC[C@@H]32)C1.
What is the InChIKey of 2-(4,6-difluoro-2,3-dihydrobenzotriazol-1-yl)-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]ethanone?
The InChIKey is KKFIDIULONHLJQ-PPJITOFRSA-N. The full InChI is InChI=1S/C28H39F2N3O2/c1-26(35)10-11-27(2)16(14-26)4-5-18-19-6-7-21(28(19,3)9-8-20(18)27)24(34)15-33-23-13-17(29)12-22(30)25(23)31-32-33/h12-13,16,18-21,31-32,35H,4-11,14-15H2,1-3H3/t16-,18-,19-,20-,21+,26+,27-,28-/m0/s1.
What are the key properties of 2-(4,6-difluoro-2,3-dihydrobenzotriazol-1-yl)-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]ethanone?
2-(4,6-difluoro-2,3-dihydrobenzotriazol-1-yl)-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]ethanone has a molecular weight of 487.64 g/mol, XLogP of 5.60, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-difluoro-2,3-dihydrobenzotriazol-1-yl)-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]ethanone is sourced from PubChem (CID 121292123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).