[(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] imidazole-1-carboxylate

C37H52N4O4 — CID 71568878

IUPAC[(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] imidazole-1-carboxylate
SMILESCC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)CC[C@H](OC(=O)n6ccnc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H52N4O4/c1-32(2)12-14-37(30(43)40-18-16-38-22-40)15-13-36(7)29(24(37)21-32)25(42)20-27-34(5)10-9-28(45-31(44)41-19-17-39-23-41)33(3,4)26(34)8-11-35(27,36)6/h16-19,22-24,26-29H,8-15,20-21H2,1-7H3/t24-,26-,27+,28-,29-,34-,35+,36+,37-/m0/s1
InChIKeyNSAWYLFYZFAJDD-HCPSPYMXSA-N
MW616.85 g/mol
LogP7.83
Rot. Bonds2

About [(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] imidazole-1-carboxylate

[(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] imidazole-1-carboxylate (PubChem CID 71568878) has the molecular formula C37H52N4O4 and a molecular weight of 616.85 g/mol. Its IUPAC name is [(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] imidazole-1-carboxylate.

Molecular Properties

Compound Name[(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] imidazole-1-carboxylate
PubChem CID71568878
Molecular FormulaC37H52N4O4
Molecular Weight616.85 g/mol
Exact Mass616.40
IUPAC Name[(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] imidazole-1-carboxylate
SMILESCC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)CC[C@H](OC(=O)n6ccnc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C37H52N4O4/c1-32(2)12-14-37(30(43)40-18-16-38-22-40)15-13-36(7)29(24(37)21-32)25(42)20-27-34(5)10-9-28(45-31(44)41-19-17-39-23-41)33(3,4)26(34)8-11-35(27,36)6/h16-19,22-24,26-29H,8-15,20-21H2,1-7H3/t24-,26-,27+,28-,29-,34-,35+,36+,37-/m0/s1
InChIKeyNSAWYLFYZFAJDD-HCPSPYMXSA-N
XLogP7.83
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.85
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] imidazole-1-carboxylate with MolForge

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Related Compounds

[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] imidazole-1-carboxylate
CID 71568627
methyl (4aS,6aR,6bR,12aR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 146158388
methyl (4aS,6aR,6bR,10S,12aR,14aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 71650752
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 134564881
(4S,4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-8a-(imidazole-1-carbonyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-4H-picene-3,13-dione
CID 88988404
(4aS,6aR,6aR,6bR,8aS,12aS,14bS)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 124846415
[(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-12-oxo-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 102008673
methyl (4aS,6aR,6aR,6bR,8aR,11E,12aR,14aR,14bS)-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,12,13,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 58458427
methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-hexadecahydropicene-4a-carboxylate
CID 14287171
[(4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-13-oxo-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl] acetate
CID 22215285
N-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide
CID 87200343
(4aS,6aR,6aR,6bR,8aR,12aR)-11-isocyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxylic acid
CID 123806204

Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] imidazole-1-carboxylate?
The IUPAC name of [(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] imidazole-1-carboxylate (CID 71568878) is [(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] imidazole-1-carboxylate.
What is the SMILES notation for [(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] imidazole-1-carboxylate?
The canonical SMILES for [(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] imidazole-1-carboxylate is CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)CC[C@H](OC(=O)n6ccnc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of [(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] imidazole-1-carboxylate?
The InChIKey is NSAWYLFYZFAJDD-HCPSPYMXSA-N. The full InChI is InChI=1S/C37H52N4O4/c1-32(2)12-14-37(30(43)40-18-16-38-22-40)15-13-36(7)29(24(37)21-32)25(42)20-27-34(5)10-9-28(45-31(44)41-19-17-39-23-41)33(3,4)26(34)8-11-35(27,36)6/h16-19,22-24,26-29H,8-15,20-21H2,1-7H3/t24-,26-,27+,28-,29-,34-,35+,36+,37-/m0/s1.
What are the key properties of [(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] imidazole-1-carboxylate?
[(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] imidazole-1-carboxylate has a molecular weight of 616.85 g/mol, XLogP of 7.83, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-2,3,4a,5,6,6a,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] imidazole-1-carboxylate is sourced from PubChem (CID 71568878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).