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

C33H48N2O2 — CID 71460142

IUPAC(4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-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)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C33H48N2O2/c1-21-10-15-33(28(37)35-19-18-34-20-35)17-16-31(6)23(27(33)22(21)2)8-9-25-30(5)13-12-26(36)29(3,4)24(30)11-14-32(25,31)7/h8,18-22,24-25,27H,9-17H2,1-7H3/t21-,22+,24+,25-,27+,30+,31-,32-,33+/m1/s1
InChIKeyXZFWGOKVPOBTIR-VLHJQKRRSA-N
MW504.76 g/mol
LogP7.75
Rot. Bonds1

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

(4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one (PubChem CID 71460142) has the molecular formula C33H48N2O2 and a molecular weight of 504.76 g/mol. Its IUPAC name is (4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one.

Molecular Properties

Compound Name(4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one
PubChem CID71460142
Molecular FormulaC33H48N2O2
Molecular Weight504.76 g/mol
Exact Mass504.37
IUPAC Name(4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-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)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C33H48N2O2/c1-21-10-15-33(28(37)35-19-18-34-20-35)17-16-31(6)23(27(33)22(21)2)8-9-25-30(5)13-12-26(36)29(3,4)24(30)11-14-32(25,31)7/h8,18-22,24-25,27H,9-17H2,1-7H3/t21-,22+,24+,25-,27+,30+,31-,32-,33+/m1/s1
InChIKeyXZFWGOKVPOBTIR-VLHJQKRRSA-N
XLogP7.75
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.76
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one?
The IUPAC name of (4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one (CID 71460142) is (4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one.
What is the SMILES notation for (4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one?
The canonical SMILES for (4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-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)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of (4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one?
The InChIKey is XZFWGOKVPOBTIR-VLHJQKRRSA-N. The full InChI is InChI=1S/C33H48N2O2/c1-21-10-15-33(28(37)35-19-18-34-20-35)17-16-31(6)23(27(33)22(21)2)8-9-25-30(5)13-12-26(36)29(3,4)24(30)11-14-32(25,31)7/h8,18-22,24-25,27H,9-17H2,1-7H3/t21-,22+,24+,25-,27+,30+,31-,32-,33+/m1/s1.
What are the key properties of (4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one?
(4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one has a molecular weight of 504.76 g/mol, XLogP of 7.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one is sourced from PubChem (CID 71460142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).