(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide

C41H49F3N2O4 — CID 155531267

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)NCCNC(=O)/C=C/c4ccc(C(F)(F)F)cc4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C41H49F3N2O4/c1-25-28-12-13-31-38(4,29(28)23-30(47)34(25)49)18-20-40(6)32-24-37(3,16-15-36(32,2)17-19-39(31,40)5)35(50)46-22-21-45-33(48)14-9-26-7-10-27(11-8-26)41(42,43)44/h7-14,23,32,49H,15-22,24H2,1-6H3,(H,45,48)(H,46,50)/b14-9+/t32-,36-,37-,38+,39-,40+/m1/s1
InChIKeyZHODYEUIQFWCJR-DOBNMXQLSA-N
MW690.85 g/mol
LogP8.58
Rot. Bonds6

About (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide

(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (PubChem CID 155531267) has the molecular formula C41H49F3N2O4 and a molecular weight of 690.85 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide.

Molecular Properties

Compound Name(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
PubChem CID155531267
Molecular FormulaC41H49F3N2O4
Molecular Weight690.85 g/mol
Exact Mass690.36
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)NCCNC(=O)/C=C/c4ccc(C(F)(F)F)cc4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C41H49F3N2O4/c1-25-28-12-13-31-38(4,29(28)23-30(47)34(25)49)18-20-40(6)32-24-37(3,16-15-36(32,2)17-19-39(31,40)5)35(50)46-22-21-45-33(48)14-9-26-7-10-27(11-8-26)41(42,43)44/h7-14,23,32,49H,15-22,24H2,1-6H3,(H,45,48)(H,46,50)/b14-9+/t32-,36-,37-,38+,39-,40+/m1/s1
InChIKeyZHODYEUIQFWCJR-DOBNMXQLSA-N
XLogP8.58
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.85
LogP ≤ 58.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide with MolForge

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Related Compounds

(2R,4aS,6aR,6aS,14aS,14bR)-N-benzyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 25197169
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 155516486
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-2-methyl-3-phenylprop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 155521097
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]ethyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 155523712
(2R,4aS,6aR,6aS,14aS,14bR)-N-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 155529135
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 155534443
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 155553904
(2R,4aS,6aR,6aS,14aS,14bR)-N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 155568034
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[(2-methylphenyl)methyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 162658727
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-N-[(3-methylphenyl)methyl]-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 162660741
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-2,4a,6a,6b,9,9,12a-heptamethyl-11-methylidene-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxamide
CID 145980445
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-N-(2-benzamidoethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-11-methylidene-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxamide
CID 145981695

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide (CID 155531267) is (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide.
What is the SMILES notation for (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The canonical SMILES for (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)NCCNC(=O)/C=C/c4ccc(C(F)(F)F)cc4)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
The InChIKey is ZHODYEUIQFWCJR-DOBNMXQLSA-N. The full InChI is InChI=1S/C41H49F3N2O4/c1-25-28-12-13-31-38(4,29(28)23-30(47)34(25)49)18-20-40(6)32-24-37(3,16-15-36(32,2)17-19-39(31,40)5)35(50)46-22-21-45-33(48)14-9-26-7-10-27(11-8-26)41(42,43)44/h7-14,23,32,49H,15-22,24H2,1-6H3,(H,45,48)(H,46,50)/b14-9+/t32-,36-,37-,38+,39-,40+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide?
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide has a molecular weight of 690.85 g/mol, XLogP of 8.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide is sourced from PubChem (CID 155531267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).