(2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-8a-(4-ethylpiperazine-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one

C45H60F6N2O2 — CID 166625132

IUPAC(2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-8a-(4-ethylpiperazine-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one
SMILESCCN1CCN(C(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)C/C(=C/c6cc(C(F)(F)F)cc(C(F)(F)F)c6)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)CC1
InChIInChI=1S/C45H60F6N2O2/c1-9-52-18-20-53(21-19-52)38(55)43-15-12-27(2)28(3)36(43)33-10-11-35-40(6)26-30(22-29-23-31(44(46,47)48)25-32(24-29)45(49,50)51)37(54)39(4,5)34(40)13-14-42(35,8)41(33,7)16-17-43/h10,22-25,27-28,34-36H,9,11-21,26H2,1-8H3/b30-22-/t27-,28+,34+,35-,36+,40+,41-,42-,43+/m1/s1
InChIKeyMDKYGCZGYHFWFO-OSTLUWHISA-N
MW774.97 g/mol
LogP11.11
Rot. Bonds3

About (2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-8a-(4-ethylpiperazine-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one

(2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-8a-(4-ethylpiperazine-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one (PubChem CID 166625132) has the molecular formula C45H60F6N2O2 and a molecular weight of 774.97 g/mol. Its IUPAC name is (2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-8a-(4-ethylpiperazine-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one.

Molecular Properties

Compound Name(2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-8a-(4-ethylpiperazine-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one
PubChem CID166625132
Molecular FormulaC45H60F6N2O2
Molecular Weight774.97 g/mol
Exact Mass774.46
IUPAC Name(2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-8a-(4-ethylpiperazine-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one
SMILESCCN1CCN(C(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)C/C(=C/c6cc(C(F)(F)F)cc(C(F)(F)F)c6)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)CC1
InChIInChI=1S/C45H60F6N2O2/c1-9-52-18-20-53(21-19-52)38(55)43-15-12-27(2)28(3)36(43)33-10-11-35-40(6)26-30(22-29-23-31(44(46,47)48)25-32(24-29)45(49,50)51)37(54)39(4,5)34(40)13-14-42(35,8)41(33,7)16-17-43/h10,22-25,27-28,34-36H,9,11-21,26H2,1-8H3/b30-22-/t27-,28+,34+,35-,36+,40+,41-,42-,43+/m1/s1
InChIKeyMDKYGCZGYHFWFO-OSTLUWHISA-N
XLogP11.11
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.97
LogP ≤ 511.11
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 (2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-8a-(4-ethylpiperazine-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-8a-(4-ethylpiperazine-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one?
The IUPAC name of (2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-8a-(4-ethylpiperazine-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one (CID 166625132) is (2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-8a-(4-ethylpiperazine-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one.
What is the SMILES notation for (2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-8a-(4-ethylpiperazine-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one?
The canonical SMILES for (2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-8a-(4-ethylpiperazine-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one is CCN1CCN(C(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)C/C(=C/c6cc(C(F)(F)F)cc(C(F)(F)F)c6)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)CC1.
What is the InChIKey of (2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-8a-(4-ethylpiperazine-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one?
The InChIKey is MDKYGCZGYHFWFO-OSTLUWHISA-N. The full InChI is InChI=1S/C45H60F6N2O2/c1-9-52-18-20-53(21-19-52)38(55)43-15-12-27(2)28(3)36(43)33-10-11-35-40(6)26-30(22-29-23-31(44(46,47)48)25-32(24-29)45(49,50)51)37(54)39(4,5)34(40)13-14-42(35,8)41(33,7)16-17-43/h10,22-25,27-28,34-36H,9,11-21,26H2,1-8H3/b30-22-/t27-,28+,34+,35-,36+,40+,41-,42-,43+/m1/s1.
What are the key properties of (2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-8a-(4-ethylpiperazine-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one?
(2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-8a-(4-ethylpiperazine-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one has a molecular weight of 774.97 g/mol, XLogP of 11.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-8a-(4-ethylpiperazine-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one is sourced from PubChem (CID 166625132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).