(1S,2R,4aS,6aS,6bR,10Z,11E,12aR)-11-[(2-chlorophenyl)methylidene]-10-(diaminomethylidenehydrazinylidene)-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

C38H53ClN4O2 — CID 138106047

IUPAC(1S,2R,4aS,6aS,6bR,10Z,11E,12aR)-11-[(2-chlorophenyl)methylidene]-10-(diaminomethylidenehydrazinylidene)-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\c6ccccc6Cl)/C(=N\N=C(N)N)C(C)(C)C5CC[C@]43C)C2[C@H]1C
InChIInChI=1S/C38H53ClN4O2/c1-22-14-17-38(32(44)45)19-18-36(6)26(30(38)23(22)2)12-13-29-35(5)21-25(20-24-10-8-9-11-27(24)39)31(42-43-33(40)41)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)(H4,40,41,43)/b25-20+,42-31+/t22-,23+,28?,29?,30?,35+,36-,37-,38+/m1/s1
InChIKeyCVUZQRCMVOERRP-VQPBBQQTSA-N
MW633.32 g/mol
LogP8.70
Rot. Bonds3

About (1S,2R,4aS,6aS,6bR,10Z,11E,12aR)-11-[(2-chlorophenyl)methylidene]-10-(diaminomethylidenehydrazinylidene)-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)-11-[(2-chlorophenyl)methylidene]-10-(diaminomethylidenehydrazinylidene)-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 138106047) has the molecular formula C38H53ClN4O2 and a molecular weight of 633.32 g/mol. Its IUPAC name is (1S,2R,4aS,6aS,6bR,10Z,11E,12aR)-11-[(2-chlorophenyl)methylidene]-10-(diaminomethylidenehydrazinylidene)-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)-11-[(2-chlorophenyl)methylidene]-10-(diaminomethylidenehydrazinylidene)-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 CID138106047
Molecular FormulaC38H53ClN4O2
Molecular Weight633.32 g/mol
Exact Mass632.39
IUPAC Name(1S,2R,4aS,6aS,6bR,10Z,11E,12aR)-11-[(2-chlorophenyl)methylidene]-10-(diaminomethylidenehydrazinylidene)-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\c6ccccc6Cl)/C(=N\N=C(N)N)C(C)(C)C5CC[C@]43C)C2[C@H]1C
InChIInChI=1S/C38H53ClN4O2/c1-22-14-17-38(32(44)45)19-18-36(6)26(30(38)23(22)2)12-13-29-35(5)21-25(20-24-10-8-9-11-27(24)39)31(42-43-33(40)41)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)(H4,40,41,43)/b25-20+,42-31+/t22-,23+,28?,29?,30?,35+,36-,37-,38+/m1/s1
InChIKeyCVUZQRCMVOERRP-VQPBBQQTSA-N
XLogP8.70
TPSA114.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.32
LogP ≤ 58.70
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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Related Compounds

(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
(1S,2R,4aS,6aS,6bR,10Z,11E,12aR)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-methylphenyl)methylidene]-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 138106039
(1S,2R,4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-11-(hydroxymethylidene)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 71454700
6-carbamoyl-7-chloro-2,10,10,14,15,21,22-heptamethyl-8-azahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid
CID 135359054
(1R,2S,4aR,6aS,6aR,6bS,8aS,12aS,14bR)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 154828496
(1R,2S,5S,8R,9S,10S,14R,15R,23R)-1,2,8,9,15,22,22-heptamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 90681552
(1R,2R,11R,14R,15S,18S,21R,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-phenyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylic acid
CID 129072419
(1R,2S,5S,15R)-18-amino-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;methane
CID 158452031
(1S,2R,4aS,6aS,6bR,12aS,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 144917804
benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,11Z,12aR,14bS)-11-(dimethylaminomethylidene)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 129072387
(1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 97041978
(1R,2R,4aR,6aS,6aS,6bS,8aR,10R,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 6604209

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,6aS,6bR,10Z,11E,12aR)-11-[(2-chlorophenyl)methylidene]-10-(diaminomethylidenehydrazinylidene)-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)-11-[(2-chlorophenyl)methylidene]-10-(diaminomethylidenehydrazinylidene)-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 138106047) is (1S,2R,4aS,6aS,6bR,10Z,11E,12aR)-11-[(2-chlorophenyl)methylidene]-10-(diaminomethylidenehydrazinylidene)-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)-11-[(2-chlorophenyl)methylidene]-10-(diaminomethylidenehydrazinylidene)-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)-11-[(2-chlorophenyl)methylidene]-10-(diaminomethylidenehydrazinylidene)-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\c6ccccc6Cl)/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)-11-[(2-chlorophenyl)methylidene]-10-(diaminomethylidenehydrazinylidene)-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 CVUZQRCMVOERRP-VQPBBQQTSA-N. The full InChI is InChI=1S/C38H53ClN4O2/c1-22-14-17-38(32(44)45)19-18-36(6)26(30(38)23(22)2)12-13-29-35(5)21-25(20-24-10-8-9-11-27(24)39)31(42-43-33(40)41)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)(H4,40,41,43)/b25-20+,42-31+/t22-,23+,28?,29?,30?,35+,36-,37-,38+/m1/s1.
What are the key properties of (1S,2R,4aS,6aS,6bR,10Z,11E,12aR)-11-[(2-chlorophenyl)methylidene]-10-(diaminomethylidenehydrazinylidene)-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)-11-[(2-chlorophenyl)methylidene]-10-(diaminomethylidenehydrazinylidene)-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 633.32 g/mol, XLogP of 8.70, 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)-11-[(2-chlorophenyl)methylidene]-10-(diaminomethylidenehydrazinylidene)-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 138106047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).