benzyl (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[3-(dimethylamino)-4-methylpentan-2-yl]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-carboxylate

C46H72N6O4 — CID 140567877

About benzyl (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[3-(dimethylamino)-4-methylpentan-2-yl]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-carboxylate

benzyl (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[3-(dimethylamino)-4-methylpentan-2-yl]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-carboxylate (PubChem CID 140567877) has the molecular formula C46H72N6O4 and a molecular weight of 773.12 g/mol. Its IUPAC name is benzyl (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[3-(dimethylamino)-4-methylpentan-2-yl]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-carboxylate.

Molecular Properties

• Compound Name: benzyl (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[3-(dimethylamino)-4-methylpentan-2-yl]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-carboxylate
• PubChem CID: 140567877
• Molecular Formula: C46H72N6O4
• Molecular Weight: 773.12 g/mol
• Exact Mass: 772.56
• IUPAC Name: benzyl (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[3-(dimethylamino)-4-methylpentan-2-yl]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-carboxylate
• SMILES: CC(C)C(C(C)O[C@H]1[C@H](n2nnc(N)n2)C[C@@]23COCC1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)OCc3ccccc3)[C@@](C)([C@H](C)C(C)C)CC[C@]12C)N(C)C
• InChI: InChI=1S/C46H72N6O4/c1-28(2)30(5)42(7)22-23-44(9)33-18-19-36-43(8)26-54-27-46(36,34(33)20-21-45(44,10)38(42)40(53)55-25-32-16-14-13-15-17-32)24-35(52-49-41(47)48-50-52)39(43)56-31(6)37(29(3)4)51(11)12/h13-17,20,28-31,33,35-39H,18-19,21-27H2,1-12H3,(H2,47,49)/t30-,31?,33+,35-,36+,37?,38-,39+,42-,43?,44-,45+,46+/m1/s1
• InChIKey: LBYMEGWTUAKRDJ-OPNGBAKHSA-N
• XLogP: 8.40
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.12
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[3-(dimethylamino)-4-methylpentan-2-yl]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-carboxylate?

The IUPAC name of benzyl (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[3-(dimethylamino)-4-methylpentan-2-yl]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-carboxylate (CID 140567877) is benzyl (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[3-(dimethylamino)-4-methylpentan-2-yl]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-carboxylate.

What is the SMILES notation for benzyl (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[3-(dimethylamino)-4-methylpentan-2-yl]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-carboxylate?

The canonical SMILES for benzyl (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[3-(dimethylamino)-4-methylpentan-2-yl]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-carboxylate is CC(C)C(C(C)O[C@H]1[C@H](n2nnc(N)n2)C[C@@]23COCC1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)OCc3ccccc3)[C@@](C)([C@H](C)C(C)C)CC[C@]12C)N(C)C.

What is the InChIKey of benzyl (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[3-(dimethylamino)-4-methylpentan-2-yl]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-carboxylate?

The InChIKey is LBYMEGWTUAKRDJ-OPNGBAKHSA-N. The full InChI is InChI=1S/C46H72N6O4/c1-28(2)30(5)42(7)22-23-44(9)33-18-19-36-43(8)26-54-27-46(36,34(33)20-21-45(44,10)38(42)40(53)55-25-32-16-14-13-15-17-32)24-35(52-49-41(47)48-50-52)39(43)56-31(6)37(29(3)4)51(11)12/h13-17,20,28-31,33,35-39H,18-19,21-27H2,1-12H3,(H2,47,49)/t30-,31?,33+,35-,36+,37?,38-,39+,42-,43?,44-,45+,46+/m1/s1.

What are the key properties of benzyl (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[3-(dimethylamino)-4-methylpentan-2-yl]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-carboxylate?

benzyl (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[3-(dimethylamino)-4-methylpentan-2-yl]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-carboxylate has a molecular weight of 773.12 g/mol, XLogP of 8.40, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[3-(dimethylamino)-4-methylpentan-2-yl]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-carboxylate is sourced from PubChem (CID 140567877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).