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

C38H51NO5 — CID 127039626

IUPACmethyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(3-nitrophenyl)methylidene]-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate
SMILESCOC(=O)[C@@]1(C)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C38H51NO5/c1-23-14-16-34(3)18-19-36(5)28(31(34)24(23)2)12-13-29-35(4)22-26(20-25-10-9-11-27(21-25)39(42)43)32(40)38(7,33(41)44-8)30(35)15-17-37(29,36)6/h9-12,20-21,23-24,29-31H,13-19,22H2,1-8H3/b26-20+/t23-,24+,29-,30-,31+,34-,35-,36-,37-,38-/m1/s1
InChIKeyDJPSCLUKKGKVCV-YTARCRSOSA-N
MW601.83 g/mol
LogP8.99
Rot. Bonds3

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

methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(3-nitrophenyl)methylidene]-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate (PubChem CID 127039626) has the molecular formula C38H51NO5 and a molecular weight of 601.83 g/mol. Its IUPAC name is methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(3-nitrophenyl)methylidene]-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate.

Molecular Properties

Compound Namemethyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(3-nitrophenyl)methylidene]-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate
PubChem CID127039626
Molecular FormulaC38H51NO5
Molecular Weight601.83 g/mol
Exact Mass601.38
IUPAC Namemethyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(3-nitrophenyl)methylidene]-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate
SMILESCOC(=O)[C@@]1(C)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C38H51NO5/c1-23-14-16-34(3)18-19-36(5)28(31(34)24(23)2)12-13-29-35(4)22-26(20-25-10-9-11-27(21-25)39(42)43)32(40)38(7,33(41)44-8)30(35)15-17-37(29,36)6/h9-12,20-21,23-24,29-31H,13-19,22H2,1-8H3/b26-20+/t23-,24+,29-,30-,31+,34-,35-,36-,37-,38-/m1/s1
InChIKeyDJPSCLUKKGKVCV-YTARCRSOSA-N
XLogP8.99
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.83
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(3-nitrophenyl)methylidene]-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(3-nitrophenyl)methylidene]-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate?
The IUPAC name of methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(3-nitrophenyl)methylidene]-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate (CID 127039626) is methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(3-nitrophenyl)methylidene]-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate.
What is the SMILES notation for methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(3-nitrophenyl)methylidene]-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate?
The canonical SMILES for methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(3-nitrophenyl)methylidene]-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate is COC(=O)[C@@]1(C)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(3-nitrophenyl)methylidene]-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate?
The InChIKey is DJPSCLUKKGKVCV-YTARCRSOSA-N. The full InChI is InChI=1S/C38H51NO5/c1-23-14-16-34(3)18-19-36(5)28(31(34)24(23)2)12-13-29-35(4)22-26(20-25-10-9-11-27(21-25)39(42)43)32(40)38(7,33(41)44-8)30(35)15-17-37(29,36)6/h9-12,20-21,23-24,29-31H,13-19,22H2,1-8H3/b26-20+/t23-,24+,29-,30-,31+,34-,35-,36-,37-,38-/m1/s1.
What are the key properties of methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(3-nitrophenyl)methylidene]-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate?
methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(3-nitrophenyl)methylidene]-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate has a molecular weight of 601.83 g/mol, XLogP of 8.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(3-nitrophenyl)methylidene]-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate is sourced from PubChem (CID 127039626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).