[(2R,3R,4R,6aR,6bS,8aS,14bR)-2,3-diacetyloxy-8a-[(4-bromophenyl)carbamoyl]-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate

C42H58BrNO7 — CID 175666039

About [(2R,3R,4R,6aR,6bS,8aS,14bR)-2,3-diacetyloxy-8a-[(4-bromophenyl)carbamoyl]-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate

[(2R,3R,4R,6aR,6bS,8aS,14bR)-2,3-diacetyloxy-8a-[(4-bromophenyl)carbamoyl]-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate (PubChem CID 175666039) has the molecular formula C42H58BrNO7 and a molecular weight of 768.83 g/mol. Its IUPAC name is [(2R,3R,4R,6aR,6bS,8aS,14bR)-2,3-diacetyloxy-8a-[(4-bromophenyl)carbamoyl]-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,6aR,6bS,8aS,14bR)-2,3-diacetyloxy-8a-[(4-bromophenyl)carbamoyl]-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate
• PubChem CID: 175666039
• Molecular Formula: C42H58BrNO7
• Molecular Weight: 768.83 g/mol
• Exact Mass: 767.34
• IUPAC Name: [(2R,3R,4R,6aR,6bS,8aS,14bR)-2,3-diacetyloxy-8a-[(4-bromophenyl)carbamoyl]-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate
• SMILES: CC(=O)OC[C@@]1(C)C2CC[C@]3(C)C(CC=C4C5CC(C)(C)CC[C@]5(C(=O)Nc5ccc(Br)cc5)CC[C@]43C)[C@@]2(C)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C42H58BrNO7/c1-25(45)49-24-39(7)33-16-17-41(9)34(38(33,6)23-32(50-26(2)46)35(39)51-27(3)47)15-14-30-31-22-37(4,5)18-20-42(31,21-19-40(30,41)8)36(48)44-29-12-10-28(43)11-13-29/h10-14,31-35H,15-24H2,1-9H3,(H,44,48)/t31?,32-,33?,34?,35+,38+,39+,40-,41-,42+/m1/s1
• InChIKey: DKCZTXBKFADAHP-ILNZKJFCSA-N
• XLogP: 9.21
• TPSA: 108.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.83
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6aR,6bS,8aS,14bR)-2,3-diacetyloxy-8a-[(4-bromophenyl)carbamoyl]-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,6aR,6bS,8aS,14bR)-2,3-diacetyloxy-8a-[(4-bromophenyl)carbamoyl]-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate (CID 175666039) is [(2R,3R,4R,6aR,6bS,8aS,14bR)-2,3-diacetyloxy-8a-[(4-bromophenyl)carbamoyl]-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,6aR,6bS,8aS,14bR)-2,3-diacetyloxy-8a-[(4-bromophenyl)carbamoyl]-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,6aR,6bS,8aS,14bR)-2,3-diacetyloxy-8a-[(4-bromophenyl)carbamoyl]-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate is CC(=O)OC[C@@]1(C)C2CC[C@]3(C)C(CC=C4C5CC(C)(C)CC[C@]5(C(=O)Nc5ccc(Br)cc5)CC[C@]43C)[C@@]2(C)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,6aR,6bS,8aS,14bR)-2,3-diacetyloxy-8a-[(4-bromophenyl)carbamoyl]-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate?

The InChIKey is DKCZTXBKFADAHP-ILNZKJFCSA-N. The full InChI is InChI=1S/C42H58BrNO7/c1-25(45)49-24-39(7)33-16-17-41(9)34(38(33,6)23-32(50-26(2)46)35(39)51-27(3)47)15-14-30-31-22-37(4,5)18-20-42(31,21-19-40(30,41)8)36(48)44-29-12-10-28(43)11-13-29/h10-14,31-35H,15-24H2,1-9H3,(H,44,48)/t31?,32-,33?,34?,35+,38+,39+,40-,41-,42+/m1/s1.

What are the key properties of [(2R,3R,4R,6aR,6bS,8aS,14bR)-2,3-diacetyloxy-8a-[(4-bromophenyl)carbamoyl]-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate?

[(2R,3R,4R,6aR,6bS,8aS,14bR)-2,3-diacetyloxy-8a-[(4-bromophenyl)carbamoyl]-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate has a molecular weight of 768.83 g/mol, XLogP of 9.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,6aR,6bS,8aS,14bR)-2,3-diacetyloxy-8a-[(4-bromophenyl)carbamoyl]-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate is sourced from PubChem (CID 175666039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).