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

C37H49NO5 — CID 127034204

IUPAC(1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(2-nitrophenyl)methylidene]-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=C\c6ccccc6[N+](=O)[O-])C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C37H49NO5/c1-22-14-17-37(32(40)41)19-18-35(6)26(30(37)23(22)2)12-13-29-34(5)21-25(20-24-10-8-9-11-27(24)38(42)43)31(39)33(3,4)28(34)15-16-36(29,35)7/h8-12,20,22-23,28-30H,13-19,21H2,1-7H3,(H,40,41)/b25-20+/t22-,23+,28+,29-,30+,34+,35-,36-,37+/m1/s1
InChIKeyPQGQRYQSZOGJIE-NYVGUVFVSA-N
MW587.80 g/mol
LogP8.90
Rot. Bonds3

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

(1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(2-nitrophenyl)methylidene]-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (PubChem CID 127034204) has the molecular formula C37H49NO5 and a molecular weight of 587.80 g/mol. Its IUPAC name is (1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(2-nitrophenyl)methylidene]-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(2-nitrophenyl)methylidene]-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
PubChem CID127034204
Molecular FormulaC37H49NO5
Molecular Weight587.80 g/mol
Exact Mass587.36
IUPAC Name(1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(2-nitrophenyl)methylidene]-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=C\c6ccccc6[N+](=O)[O-])C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C37H49NO5/c1-22-14-17-37(32(40)41)19-18-35(6)26(30(37)23(22)2)12-13-29-34(5)21-25(20-24-10-8-9-11-27(24)38(42)43)31(39)33(3,4)28(34)15-16-36(29,35)7/h8-12,20,22-23,28-30H,13-19,21H2,1-7H3,(H,40,41)/b25-20+/t22-,23+,28+,29-,30+,34+,35-,36-,37+/m1/s1
InChIKeyPQGQRYQSZOGJIE-NYVGUVFVSA-N
XLogP8.90
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.80
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(2-nitrophenyl)methylidene]-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(2-nitrophenyl)methylidene]-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?
The IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(2-nitrophenyl)methylidene]-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (CID 127034204) is (1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(2-nitrophenyl)methylidene]-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.
What is the SMILES notation for (1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(2-nitrophenyl)methylidene]-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?
The canonical SMILES for (1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(2-nitrophenyl)methylidene]-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=C\c6ccccc6[N+](=O)[O-])C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of (1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(2-nitrophenyl)methylidene]-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?
The InChIKey is PQGQRYQSZOGJIE-NYVGUVFVSA-N. The full InChI is InChI=1S/C37H49NO5/c1-22-14-17-37(32(40)41)19-18-35(6)26(30(37)23(22)2)12-13-29-34(5)21-25(20-24-10-8-9-11-27(24)38(42)43)31(39)33(3,4)28(34)15-16-36(29,35)7/h8-12,20,22-23,28-30H,13-19,21H2,1-7H3,(H,40,41)/b25-20+/t22-,23+,28+,29-,30+,34+,35-,36-,37+/m1/s1.
What are the key properties of (1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(2-nitrophenyl)methylidene]-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?
(1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(2-nitrophenyl)methylidene]-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 587.80 g/mol, XLogP of 8.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(2-nitrophenyl)methylidene]-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 127034204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).