[(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

C37H52N4O3 — CID 71568627

IUPAC[(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
SMILESCC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)C(=CC[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/C37H52N4O3/c1-32(2)14-16-37(30(42)40-20-18-38-23-40)17-15-35(6)25(26(37)22-32)8-9-28-34(5)12-11-29(44-31(43)41-21-19-39-24-41)33(3,4)27(34)10-13-36(28,35)7/h8,18-21,23-24,26-29H,9-17,22H2,1-7H3/t26-,27-,28+,29-,34-,35+,36+,37-/m0/s1
InChIKeyYKNURYXWBMUXID-RRLKWQEHSA-N
MW600.85 g/mol
LogP8.57
Rot. Bonds2

About [(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

[(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 (PubChem CID 71568627) has the molecular formula C37H52N4O3 and a molecular weight of 600.85 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71568627
Molecular FormulaC37H52N4O3
Molecular Weight600.85 g/mol
Exact Mass600.40
IUPAC Name[(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
SMILESCC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)C(=CC[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/C37H52N4O3/c1-32(2)14-16-37(30(42)40-20-18-38-23-40)17-15-35(6)25(26(37)22-32)8-9-28-34(5)12-11-29(44-31(43)41-21-19-39-24-41)33(3,4)27(34)10-13-36(28,35)7/h8,18-21,23-24,26-29H,9-17,22H2,1-7H3/t26-,27-,28+,29-,34-,35+,36+,37-/m0/s1
InChIKeyYKNURYXWBMUXID-RRLKWQEHSA-N
XLogP8.57
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.85
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(3S,6aR,6bS,8aS,14aR,14bR)-8a-carbonochloridoyl-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] acetate
CID 163860635
(4aS,6aS,6aR,6bS,8aR,10R,12aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 125029149
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 11124097
methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 91266281
2,2,6a,6b,9,9,12a-heptamethyl-10-oxalooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 78188263
disodium;(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(2-carboxylatobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 138454806
[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 51398128
[(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 13019941
[(3S,6aR,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 5318302
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 15127236
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylsulfonyloxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 15549043

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)C(=CC[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,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?
The InChIKey is YKNURYXWBMUXID-RRLKWQEHSA-N. The full InChI is InChI=1S/C37H52N4O3/c1-32(2)14-16-37(30(42)40-20-18-38-23-40)17-15-35(6)25(26(37)22-32)8-9-28-34(5)12-11-29(44-31(43)41-21-19-39-24-41)33(3,4)27(34)10-13-36(28,35)7/h8,18-21,23-24,26-29H,9-17,22H2,1-7H3/t26-,27-,28+,29-,34-,35+,36+,37-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 600.85 g/mol, XLogP of 8.57, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71568627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).