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

C38H52Cl2N4O2 — CID 138106052

IUPAC(1S,2R,4aS,6aS,6bR,10Z,11E,12aR)-10-(diaminomethylidenehydrazinylidene)-11-[(2,4-dichlorophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
SMILESC[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC(=C\c6ccc(Cl)cc6Cl)/C(=N\N=C(N)N)C(C)(C)C5CC[C@]43C)C2[C@H]1C
InChIInChI=1S/C38H52Cl2N4O2/c1-21-12-15-38(32(45)46)17-16-36(6)26(30(38)22(21)2)10-11-29-35(5)20-24(18-23-8-9-25(39)19-27(23)40)31(43-44-33(41)42)34(3,4)28(35)13-14-37(29,36)7/h8-10,18-19,21-22,28-30H,11-17,20H2,1-7H3,(H,45,46)(H4,41,42,44)/b24-18+,43-31+/t21-,22+,28?,29?,30?,35+,36-,37-,38+/m1/s1
InChIKeyACPQNTGUUXXCNS-CLVDOBKHSA-N
MW667.77 g/mol
LogP9.36
Rot. Bonds3

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

(1S,2R,4aS,6aS,6bR,10Z,11E,12aR)-10-(diaminomethylidenehydrazinylidene)-11-[(2,4-dichlorophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (PubChem CID 138106052) has the molecular formula C38H52Cl2N4O2 and a molecular weight of 667.77 g/mol. Its IUPAC name is (1S,2R,4aS,6aS,6bR,10Z,11E,12aR)-10-(diaminomethylidenehydrazinylidene)-11-[(2,4-dichlorophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-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,6aS,6bR,10Z,11E,12aR)-10-(diaminomethylidenehydrazinylidene)-11-[(2,4-dichlorophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
PubChem CID138106052
Molecular FormulaC38H52Cl2N4O2
Molecular Weight667.77 g/mol
Exact Mass666.35
IUPAC Name(1S,2R,4aS,6aS,6bR,10Z,11E,12aR)-10-(diaminomethylidenehydrazinylidene)-11-[(2,4-dichlorophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
SMILESC[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC(=C\c6ccc(Cl)cc6Cl)/C(=N\N=C(N)N)C(C)(C)C5CC[C@]43C)C2[C@H]1C
InChIInChI=1S/C38H52Cl2N4O2/c1-21-12-15-38(32(45)46)17-16-36(6)26(30(38)22(21)2)10-11-29-35(5)20-24(18-23-8-9-25(39)19-27(23)40)31(43-44-33(41)42)34(3,4)28(35)13-14-37(29,36)7/h8-10,18-19,21-22,28-30H,11-17,20H2,1-7H3,(H,45,46)(H4,41,42,44)/b24-18+,43-31+/t21-,22+,28?,29?,30?,35+,36-,37-,38+/m1/s1
InChIKeyACPQNTGUUXXCNS-CLVDOBKHSA-N
XLogP9.36
TPSA114.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.77
LogP ≤ 59.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,6aS,6bR,10Z,11E,12aR)-10-(diaminomethylidenehydrazinylidene)-11-[(2,4-dichlorophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-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,6aS,6bR,10Z,11E,12aR)-10-(diaminomethylidenehydrazinylidene)-11-[(2,4-dichlorophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (CID 138106052) is (1S,2R,4aS,6aS,6bR,10Z,11E,12aR)-10-(diaminomethylidenehydrazinylidene)-11-[(2,4-dichlorophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-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,6aS,6bR,10Z,11E,12aR)-10-(diaminomethylidenehydrazinylidene)-11-[(2,4-dichlorophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-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,6aS,6bR,10Z,11E,12aR)-10-(diaminomethylidenehydrazinylidene)-11-[(2,4-dichlorophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC(=C\c6ccc(Cl)cc6Cl)/C(=N\N=C(N)N)C(C)(C)C5CC[C@]43C)C2[C@H]1C.
What is the InChIKey of (1S,2R,4aS,6aS,6bR,10Z,11E,12aR)-10-(diaminomethylidenehydrazinylidene)-11-[(2,4-dichlorophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?
The InChIKey is ACPQNTGUUXXCNS-CLVDOBKHSA-N. The full InChI is InChI=1S/C38H52Cl2N4O2/c1-21-12-15-38(32(45)46)17-16-36(6)26(30(38)22(21)2)10-11-29-35(5)20-24(18-23-8-9-25(39)19-27(23)40)31(43-44-33(41)42)34(3,4)28(35)13-14-37(29,36)7/h8-10,18-19,21-22,28-30H,11-17,20H2,1-7H3,(H,45,46)(H4,41,42,44)/b24-18+,43-31+/t21-,22+,28?,29?,30?,35+,36-,37-,38+/m1/s1.
What are the key properties of (1S,2R,4aS,6aS,6bR,10Z,11E,12aR)-10-(diaminomethylidenehydrazinylidene)-11-[(2,4-dichlorophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?
(1S,2R,4aS,6aS,6bR,10Z,11E,12aR)-10-(diaminomethylidenehydrazinylidene)-11-[(2,4-dichlorophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 667.77 g/mol, XLogP of 9.36, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aS,6aS,6bR,10Z,11E,12aR)-10-(diaminomethylidenehydrazinylidene)-11-[(2,4-dichlorophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 138106052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).