(2S,4aS,6aR,6aS,6bR,8aR,11E,12aS,14bR)-11-[(4-fluoro-2-nitrophenyl)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid

C37H46FNO6 — CID 163322313

IUPAC(2S,4aS,6aR,6aS,6bR,8aR,11E,12aS,14bR)-11-[(4-fluoro-2-nitrophenyl)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid
SMILESCC1(C)C(=O)/C(=C/c2ccc(F)cc2[N+](=O)[O-])C[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C37H46FNO6/c1-32(2)28-10-11-37(7)29(35(28,5)19-22(30(32)41)16-21-8-9-23(38)17-26(21)39(44)45)27(40)18-24-25-20-34(4,31(42)43)13-12-33(25,3)14-15-36(24,37)6/h8-9,16-18,25,28-29H,10-15,19-20H2,1-7H3,(H,42,43)/b22-16+/t25-,28-,29+,33+,34-,35-,36+,37+/m0/s1
InChIKeyIXXMITWXPLACAE-KIRQPFHWSA-N
MW619.77 g/mol
LogP8.36
Rot. Bonds3

About (2S,4aS,6aR,6aS,6bR,8aR,11E,12aS,14bR)-11-[(4-fluoro-2-nitrophenyl)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid

(2S,4aS,6aR,6aS,6bR,8aR,11E,12aS,14bR)-11-[(4-fluoro-2-nitrophenyl)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid (PubChem CID 163322313) has the molecular formula C37H46FNO6 and a molecular weight of 619.77 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,11E,12aS,14bR)-11-[(4-fluoro-2-nitrophenyl)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4aS,6aR,6aS,6bR,8aR,11E,12aS,14bR)-11-[(4-fluoro-2-nitrophenyl)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid
PubChem CID163322313
Molecular FormulaC37H46FNO6
Molecular Weight619.77 g/mol
Exact Mass619.33
IUPAC Name(2S,4aS,6aR,6aS,6bR,8aR,11E,12aS,14bR)-11-[(4-fluoro-2-nitrophenyl)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid
SMILESCC1(C)C(=O)/C(=C/c2ccc(F)cc2[N+](=O)[O-])C[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C37H46FNO6/c1-32(2)28-10-11-37(7)29(35(28,5)19-22(30(32)41)16-21-8-9-23(38)17-26(21)39(44)45)27(40)18-24-25-20-34(4,31(42)43)13-12-33(25,3)14-15-36(24,37)6/h8-9,16-18,25,28-29H,10-15,19-20H2,1-7H3,(H,42,43)/b22-16+/t25-,28-,29+,33+,34-,35-,36+,37+/m0/s1
InChIKeyIXXMITWXPLACAE-KIRQPFHWSA-N
XLogP8.36
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4aS,6aR,6aS,6bR,8aR,12aS,14bR)-11-(hydroxymethylidene)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid
CID 70531868
(2S,4aR,6bS,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 16757767
(2S,4aS,6aR,6aS,6bS,8aR,10S,12aR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 124721092
(4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-acetyloxy-11-cyano-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid
CID 70594266
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-[(3-nitrophenyl)methoxy]-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 122195570
(2S,4aS,6aS,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-11,12,13-trioxo-3,4,5,6,6a,7,8,8a,10,14b-decahydro-1H-picene-2-carboxylic acid
CID 18639639
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(methoxyamino)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 52947144
potassium 2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]amino]-2-oxoacetate
CID 102215573
(2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-acetyl-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid
CID 18635106
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-benzoyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 44568442
(2S,4aS,6aS,6aS,6bR,8aR,10S,12aS,14bS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 40884570
(2S,4aS,6aS,6bR,10S,12aS)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 45024399

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,11E,12aS,14bR)-11-[(4-fluoro-2-nitrophenyl)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid?
The IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,11E,12aS,14bR)-11-[(4-fluoro-2-nitrophenyl)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid (CID 163322313) is (2S,4aS,6aR,6aS,6bR,8aR,11E,12aS,14bR)-11-[(4-fluoro-2-nitrophenyl)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid.
What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,8aR,11E,12aS,14bR)-11-[(4-fluoro-2-nitrophenyl)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid?
The canonical SMILES for (2S,4aS,6aR,6aS,6bR,8aR,11E,12aS,14bR)-11-[(4-fluoro-2-nitrophenyl)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid is CC1(C)C(=O)/C(=C/c2ccc(F)cc2[N+](=O)[O-])C[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aR,11E,12aS,14bR)-11-[(4-fluoro-2-nitrophenyl)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid?
The InChIKey is IXXMITWXPLACAE-KIRQPFHWSA-N. The full InChI is InChI=1S/C37H46FNO6/c1-32(2)28-10-11-37(7)29(35(28,5)19-22(30(32)41)16-21-8-9-23(38)17-26(21)39(44)45)27(40)18-24-25-20-34(4,31(42)43)13-12-33(25,3)14-15-36(24,37)6/h8-9,16-18,25,28-29H,10-15,19-20H2,1-7H3,(H,42,43)/b22-16+/t25-,28-,29+,33+,34-,35-,36+,37+/m0/s1.
What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,11E,12aS,14bR)-11-[(4-fluoro-2-nitrophenyl)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid?
(2S,4aS,6aR,6aS,6bR,8aR,11E,12aS,14bR)-11-[(4-fluoro-2-nitrophenyl)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid has a molecular weight of 619.77 g/mol, XLogP of 8.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aR,6aS,6bR,8aR,11E,12aS,14bR)-11-[(4-fluoro-2-nitrophenyl)methylidene]-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 163322313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).