4-bromobutyl (4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-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

C34H55BrO4 — CID 11556253

About 4-bromobutyl (4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-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

4-bromobutyl (4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-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 (PubChem CID 11556253) has the molecular formula C34H55BrO4 and a molecular weight of 607.71 g/mol. Its IUPAC name is 4-bromobutyl (4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-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.

Molecular Properties

• Compound Name: 4-bromobutyl (4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-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
• PubChem CID: 11556253
• Molecular Formula: C34H55BrO4
• Molecular Weight: 607.71 g/mol
• Exact Mass: 606.33
• IUPAC Name: 4-bromobutyl (4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-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
• SMILES: CC1(C)CC[C@]2(C(=O)OCCCCBr)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)C2C1
• InChI: InChI=1S/C34H55BrO4/c1-29(2)14-16-34(28(38)39-19-9-8-18-35)17-15-32(6)22(23(34)20-29)10-11-26-31(5)21-24(36)27(37)30(3,4)25(31)12-13-33(26,32)7/h10,23-27,36-37H,8-9,11-21H2,1-7H3/t23?,24-,25?,26?,27+,31+,32-,33-,34+/m1/s1
• InChIKey: UOZGHCIJZMDPFA-UHZSFPONSA-N
• XLogP: 7.84
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.71
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromobutyl (4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-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?

The IUPAC name of 4-bromobutyl (4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-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 11556253) is 4-bromobutyl (4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-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.

What is the SMILES notation for 4-bromobutyl (4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-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?

The canonical SMILES for 4-bromobutyl (4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-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 is CC1(C)CC[C@]2(C(=O)OCCCCBr)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)C2C1.

What is the InChIKey of 4-bromobutyl (4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-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?

The InChIKey is UOZGHCIJZMDPFA-UHZSFPONSA-N. The full InChI is InChI=1S/C34H55BrO4/c1-29(2)14-16-34(28(38)39-19-9-8-18-35)17-15-32(6)22(23(34)20-29)10-11-26-31(5)21-24(36)27(37)30(3,4)25(31)12-13-33(26,32)7/h10,23-27,36-37H,8-9,11-21H2,1-7H3/t23?,24-,25?,26?,27+,31+,32-,33-,34+/m1/s1.

What are the key properties of 4-bromobutyl (4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-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?

4-bromobutyl (4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-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 has a molecular weight of 607.71 g/mol, XLogP of 7.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromobutyl (4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-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 is sourced from PubChem (CID 11556253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).