(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-(2-bromoethylcarbamoylamino)hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

C41H66BrN3O8 — CID 67311931

About (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-(2-bromoethylcarbamoylamino)hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-(2-bromoethylcarbamoylamino)hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 67311931) has the molecular formula C41H66BrN3O8 and a molecular weight of 808.90 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-(2-bromoethylcarbamoylamino)hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.

Molecular Properties

• Compound Name: (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-(2-bromoethylcarbamoylamino)hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• PubChem CID: 67311931
• Molecular Formula: C41H66BrN3O8
• Molecular Weight: 808.90 g/mol
• Exact Mass: 807.40
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-(2-bromoethylcarbamoylamino)hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• SMILES: CC(=O)O[C@@H]1C[C@@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC(=O)C(N)CCCCNC(=O)NCCBr
• InChI: InChI=1S/C41H66BrN3O8/c1-24(2)25(3)37(5)16-17-39(7)27-12-13-31-38(6)22-51-23-41(31,28(27)14-15-40(39,8)32(37)34(47)48)21-30(52-26(4)46)33(38)53-35(49)29(43)11-9-10-19-44-36(50)45-20-18-42/h14,24-25,27,29-33H,9-13,15-23,43H2,1-8H3,(H,47,48)(H2,44,45,50)/t25-,27+,29?,30-,31+,32-,33+,37-,38-,39-,40+,41+/m1/s1
• InChIKey: VJOJJTIPFQFDEH-BONRPCIPSA-N
• XLogP: 6.61
• TPSA: 166.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.90
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-(2-bromoethylcarbamoylamino)hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

The IUPAC name of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-(2-bromoethylcarbamoylamino)hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 67311931) is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-(2-bromoethylcarbamoylamino)hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.

What is the SMILES notation for (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-(2-bromoethylcarbamoylamino)hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

The canonical SMILES for (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-(2-bromoethylcarbamoylamino)hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is CC(=O)O[C@@H]1C[C@@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC(=O)C(N)CCCCNC(=O)NCCBr.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-(2-bromoethylcarbamoylamino)hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

The InChIKey is VJOJJTIPFQFDEH-BONRPCIPSA-N. The full InChI is InChI=1S/C41H66BrN3O8/c1-24(2)25(3)37(5)16-17-39(7)27-12-13-31-38(6)22-51-23-41(31,28(27)14-15-40(39,8)32(37)34(47)48)21-30(52-26(4)46)33(38)53-35(49)29(43)11-9-10-19-44-36(50)45-20-18-42/h14,24-25,27,29-33H,9-13,15-23,43H2,1-8H3,(H,47,48)(H2,44,45,50)/t25-,27+,29?,30-,31+,32-,33+,37-,38-,39-,40+,41+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-(2-bromoethylcarbamoylamino)hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-(2-bromoethylcarbamoylamino)hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 808.90 g/mol, XLogP of 6.61, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-(2-bromoethylcarbamoylamino)hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 67311931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).