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

C38H53N5O4 — CID 155561994

IUPAC(1S,2R,4aS,6aR,6aS,6bR,8aR,10Z,11E,12aR,14bS)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-nitrophenyl)methylidene]-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)CC(=C\c6ccc([N+](=O)[O-])cc6)/C(=N\N=C(N)N)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C38H53N5O4/c1-22-14-17-38(32(44)45)19-18-36(6)27(30(38)23(22)2)12-13-29-35(5)21-25(20-24-8-10-26(11-9-24)43(46)47)31(41-42-33(39)40)34(3,4)28(35)15-16-37(29,36)7/h8-12,20,22-23,28-30H,13-19,21H2,1-7H3,(H,44,45)(H4,39,40,42)/b25-20+,41-31+/t22-,23+,28+,29-,30+,35+,36-,37-,38+/m1/s1
InChIKeyCFOXWWFVUMYJGM-MJCYJTEASA-N
MW643.87 g/mol
LogP7.96
Rot. Bonds4

About (1S,2R,4aS,6aR,6aS,6bR,8aR,10Z,11E,12aR,14bS)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-nitrophenyl)methylidene]-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,10Z,11E,12aR,14bS)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-nitrophenyl)methylidene]-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (PubChem CID 155561994) has the molecular formula C38H53N5O4 and a molecular weight of 643.87 g/mol. Its IUPAC name is (1S,2R,4aS,6aR,6aS,6bR,8aR,10Z,11E,12aR,14bS)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-nitrophenyl)methylidene]-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,10Z,11E,12aR,14bS)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-nitrophenyl)methylidene]-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
PubChem CID155561994
Molecular FormulaC38H53N5O4
Molecular Weight643.87 g/mol
Exact Mass643.41
IUPAC Name(1S,2R,4aS,6aR,6aS,6bR,8aR,10Z,11E,12aR,14bS)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-nitrophenyl)methylidene]-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)CC(=C\c6ccc([N+](=O)[O-])cc6)/C(=N\N=C(N)N)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C38H53N5O4/c1-22-14-17-38(32(44)45)19-18-36(6)27(30(38)23(22)2)12-13-29-35(5)21-25(20-24-8-10-26(11-9-24)43(46)47)31(41-42-33(39)40)34(3,4)28(35)15-16-37(29,36)7/h8-12,20,22-23,28-30H,13-19,21H2,1-7H3,(H,44,45)(H4,39,40,42)/b25-20+,41-31+/t22-,23+,28+,29-,30+,35+,36-,37-,38+/m1/s1
InChIKeyCFOXWWFVUMYJGM-MJCYJTEASA-N
XLogP7.96
TPSA157.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.87
LogP ≤ 57.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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,10Z,11E,12aR,14bS)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-nitrophenyl)methylidene]-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,10Z,11E,12aR,14bS)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-nitrophenyl)methylidene]-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,10Z,11E,12aR,14bS)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-nitrophenyl)methylidene]-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (CID 155561994) is (1S,2R,4aS,6aR,6aS,6bR,8aR,10Z,11E,12aR,14bS)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-nitrophenyl)methylidene]-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,10Z,11E,12aR,14bS)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-nitrophenyl)methylidene]-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,10Z,11E,12aR,14bS)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-nitrophenyl)methylidene]-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)CC(=C\c6ccc([N+](=O)[O-])cc6)/C(=N\N=C(N)N)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of (1S,2R,4aS,6aR,6aS,6bR,8aR,10Z,11E,12aR,14bS)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-nitrophenyl)methylidene]-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?
The InChIKey is CFOXWWFVUMYJGM-MJCYJTEASA-N. The full InChI is InChI=1S/C38H53N5O4/c1-22-14-17-38(32(44)45)19-18-36(6)27(30(38)23(22)2)12-13-29-35(5)21-25(20-24-8-10-26(11-9-24)43(46)47)31(41-42-33(39)40)34(3,4)28(35)15-16-37(29,36)7/h8-12,20,22-23,28-30H,13-19,21H2,1-7H3,(H,44,45)(H4,39,40,42)/b25-20+,41-31+/t22-,23+,28+,29-,30+,35+,36-,37-,38+/m1/s1.
What are the key properties of (1S,2R,4aS,6aR,6aS,6bR,8aR,10Z,11E,12aR,14bS)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-nitrophenyl)methylidene]-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,10Z,11E,12aR,14bS)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-nitrophenyl)methylidene]-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 643.87 g/mol, XLogP of 7.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aS,6aR,6aS,6bR,8aR,10Z,11E,12aR,14bS)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-nitrophenyl)methylidene]-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 155561994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).