(2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-2-(imidazol-1-ylmethylidene)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one

C37H50N4O2 — CID 71451117

IUPAC(2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-2-(imidazol-1-ylmethylidene)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=C/n6ccnc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C37H50N4O2/c1-24-10-13-37(32(43)41-19-17-39-23-41)15-14-35(6)27(30(37)25(24)2)8-9-29-34(5)20-26(21-40-18-16-38-22-40)31(42)33(3,4)28(34)11-12-36(29,35)7/h8,16-19,21-25,28-30H,9-15,20H2,1-7H3/b26-21-/t24-,25+,28+,29-,30+,34+,35-,36-,37+/m1/s1
InChIKeyUJWGXVFKSMAIRU-PLEYRKKSSA-N
MW582.83 g/mol
LogP8.10
Rot. Bonds2

About (2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-2-(imidazol-1-ylmethylidene)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one

(2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-2-(imidazol-1-ylmethylidene)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one (PubChem CID 71451117) has the molecular formula C37H50N4O2 and a molecular weight of 582.83 g/mol. Its IUPAC name is (2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-2-(imidazol-1-ylmethylidene)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one.

Molecular Properties

Compound Name(2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-2-(imidazol-1-ylmethylidene)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one
PubChem CID71451117
Molecular FormulaC37H50N4O2
Molecular Weight582.83 g/mol
Exact Mass582.39
IUPAC Name(2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-2-(imidazol-1-ylmethylidene)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=C/n6ccnc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C37H50N4O2/c1-24-10-13-37(32(43)41-19-17-39-23-41)15-14-35(6)27(30(37)25(24)2)8-9-29-34(5)20-26(21-40-18-16-38-22-40)31(42)33(3,4)28(34)11-12-36(29,35)7/h8,16-19,21-25,28-30H,9-15,20H2,1-7H3/b26-21-/t24-,25+,28+,29-,30+,34+,35-,36-,37+/m1/s1
InChIKeyUJWGXVFKSMAIRU-PLEYRKKSSA-N
XLogP8.10
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.83
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-2-(imidazol-1-ylmethylidene)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-2-(imidazol-1-ylmethylidene)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one?
The IUPAC name of (2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-2-(imidazol-1-ylmethylidene)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one (CID 71451117) is (2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-2-(imidazol-1-ylmethylidene)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one.
What is the SMILES notation for (2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-2-(imidazol-1-ylmethylidene)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one?
The canonical SMILES for (2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-2-(imidazol-1-ylmethylidene)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one is C[C@H]1[C@H](C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=C/n6ccnc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of (2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-2-(imidazol-1-ylmethylidene)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one?
The InChIKey is UJWGXVFKSMAIRU-PLEYRKKSSA-N. The full InChI is InChI=1S/C37H50N4O2/c1-24-10-13-37(32(43)41-19-17-39-23-41)15-14-35(6)27(30(37)25(24)2)8-9-29-34(5)20-26(21-40-18-16-38-22-40)31(42)33(3,4)28(34)11-12-36(29,35)7/h8,16-19,21-25,28-30H,9-15,20H2,1-7H3/b26-21-/t24-,25+,28+,29-,30+,34+,35-,36-,37+/m1/s1.
What are the key properties of (2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-2-(imidazol-1-ylmethylidene)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one?
(2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-2-(imidazol-1-ylmethylidene)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one has a molecular weight of 582.83 g/mol, XLogP of 8.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-2-(imidazol-1-ylmethylidene)-4,4,6a,6b,11,12,14b-heptamethyl-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picen-3-one is sourced from PubChem (CID 71451117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).