(1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(4-methylpiperazine-1-carbonyl)-1-prop-1-en-2-yl-10-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one

C43H59F3N2O2 — CID 166625214

IUPAC(1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(4-methylpiperazine-1-carbonyl)-1-prop-1-en-2-yl-10-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)N3CCN(C)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/c6ccc(C(F)(F)F)cc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C43H59F3N2O2/c1-27(2)31-15-18-42(37(50)48-23-21-47(8)22-24-48)20-19-40(6)32(35(31)42)13-14-34-39(5)26-29(25-28-9-11-30(12-10-28)43(44,45)46)36(49)38(3,4)33(39)16-17-41(34,40)7/h9-12,25,31-35H,1,13-24,26H2,2-8H3/b29-25-/t31-,32+,33-,34+,35+,39-,40+,41+,42-/m0/s1
InChIKeyZETQUIJOJQQTRG-GFOSXPAOSA-N
MW692.95 g/mol
LogP9.70
Rot. Bonds3

About (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(4-methylpiperazine-1-carbonyl)-1-prop-1-en-2-yl-10-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one

(1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(4-methylpiperazine-1-carbonyl)-1-prop-1-en-2-yl-10-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one (PubChem CID 166625214) has the molecular formula C43H59F3N2O2 and a molecular weight of 692.95 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(4-methylpiperazine-1-carbonyl)-1-prop-1-en-2-yl-10-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one.

Molecular Properties

Compound Name(1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(4-methylpiperazine-1-carbonyl)-1-prop-1-en-2-yl-10-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
PubChem CID166625214
Molecular FormulaC43H59F3N2O2
Molecular Weight692.95 g/mol
Exact Mass692.45
IUPAC Name(1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(4-methylpiperazine-1-carbonyl)-1-prop-1-en-2-yl-10-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)N3CCN(C)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/c6ccc(C(F)(F)F)cc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C43H59F3N2O2/c1-27(2)31-15-18-42(37(50)48-23-21-47(8)22-24-48)20-19-40(6)32(35(31)42)13-14-34-39(5)26-29(25-28-9-11-30(12-10-28)43(44,45)46)36(49)38(3,4)33(39)16-17-41(34,40)7/h9-12,25,31-35H,1,13-24,26H2,2-8H3/b29-25-/t31-,32+,33-,34+,35+,39-,40+,41+,42-/m0/s1
InChIKeyZETQUIJOJQQTRG-GFOSXPAOSA-N
XLogP9.70
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.95
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(4-methylpiperazine-1-carbonyl)-1-prop-1-en-2-yl-10-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(4-methylpiperazine-1-carbonyl)-1-prop-1-en-2-yl-10-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one?
The IUPAC name of (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(4-methylpiperazine-1-carbonyl)-1-prop-1-en-2-yl-10-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one (CID 166625214) is (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(4-methylpiperazine-1-carbonyl)-1-prop-1-en-2-yl-10-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one.
What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(4-methylpiperazine-1-carbonyl)-1-prop-1-en-2-yl-10-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one?
The canonical SMILES for (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(4-methylpiperazine-1-carbonyl)-1-prop-1-en-2-yl-10-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one is C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCN(C)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/c6ccc(C(F)(F)F)cc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(4-methylpiperazine-1-carbonyl)-1-prop-1-en-2-yl-10-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one?
The InChIKey is ZETQUIJOJQQTRG-GFOSXPAOSA-N. The full InChI is InChI=1S/C43H59F3N2O2/c1-27(2)31-15-18-42(37(50)48-23-21-47(8)22-24-48)20-19-40(6)32(35(31)42)13-14-34-39(5)26-29(25-28-9-11-30(12-10-28)43(44,45)46)36(49)38(3,4)33(39)16-17-41(34,40)7/h9-12,25,31-35H,1,13-24,26H2,2-8H3/b29-25-/t31-,32+,33-,34+,35+,39-,40+,41+,42-/m0/s1.
What are the key properties of (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(4-methylpiperazine-1-carbonyl)-1-prop-1-en-2-yl-10-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one?
(1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(4-methylpiperazine-1-carbonyl)-1-prop-1-en-2-yl-10-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one has a molecular weight of 692.95 g/mol, XLogP of 9.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5aR,5bR,7aR,10Z,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(4-methylpiperazine-1-carbonyl)-1-prop-1-en-2-yl-10-[[4-(trifluoromethyl)phenyl]methylidene]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one is sourced from PubChem (CID 166625214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).