(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-methoxy-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-1-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-2-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid;methane;2H-triazole

C117H198N12O13 — CID 158193636

About (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-methoxy-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-1-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-2-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid;methane;2H-triazole

(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-methoxy-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-1-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-2-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid;methane;2H-triazole (PubChem CID 158193636) has the molecular formula C117H198N12O13 and a molecular weight of 1980.94 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-methoxy-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-1-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-2-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid;methane;2H-triazole.

Molecular Properties

• Compound Name: (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-methoxy-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-1-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-2-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid;methane;2H-triazole
• PubChem CID: 158193636
• Molecular Formula: C117H198N12O13
• Molecular Weight: 1980.94 g/mol
• Exact Mass: 1979.52
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-methoxy-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-1-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-2-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid;methane;2H-triazole
• SMILES: C.C.CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ccnn4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O.CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4nccn4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O.CO[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[C@](C)(N)C(C)C.c1cn[nH]n1
• InChI: InChI=1S/2C38H62N4O4.C37H63NO5.C2H3N3.2CH4/c1-23(2)25(5)33(6)15-16-35(8)26-11-12-29-34(7)20-45-22-38(29,27(26)13-14-36(35,9)30(33)32(43)44)19-28(42-18-17-40-41-42)31(34)46-21-37(10,39)24(3)4;1-23(2)25(5)33(6)15-16-35(8)26-11-12-29-34(7)20-45-22-38(29,27(26)13-14-36(35,9)30(33)32(43)44)19-28(42-40-17-18-41-42)31(34)46-21-37(10,39)24(3)4;1-22(2)24(5)32(6)16-17-34(8)25-12-13-28-33(7)19-42-21-37(28,26(25)14-15-35(34,9)29(32)31(39)40)18-27(41-11)30(33)43-20-36(10,38)23(3)4;1-2-4-5-3-1;;/h2*13,17-18,23-26,28-31H,11-12,14-16,19-22,39H2,1-10H3,(H,43,44);14,22-25,27-30H,12-13,15-21,38H2,1-11H3,(H,39,40);1-2H,(H,3,4,5);2*1H4/t2*25-,26+,28-,29+,30-,31+,33-,34-,35-,36+,37+,38+;24-,25+,27-,28+,29-,30+,32-,33-,34-,35+,36+,37+;;;/m111.../s1
• InChIKey: GABMBRADFFDYAN-FMRREQLFSA-N
• XLogP: 22.76
• TPSA: 357.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1980.94
LogP ≤ 5	22.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-methoxy-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-1-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-2-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid;methane;2H-triazole?

The IUPAC name of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-methoxy-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-1-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-2-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid;methane;2H-triazole (CID 158193636) is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-methoxy-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-1-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-2-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid;methane;2H-triazole.

What is the SMILES notation for (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-methoxy-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-1-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-2-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid;methane;2H-triazole?

The canonical SMILES for (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-methoxy-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-1-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-2-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid;methane;2H-triazole is C.C.CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ccnn4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O.CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4nccn4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O.CO[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[C@](C)(N)C(C)C.c1cn[nH]n1.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-methoxy-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-1-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-2-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid;methane;2H-triazole?

The InChIKey is GABMBRADFFDYAN-FMRREQLFSA-N. The full InChI is InChI=1S/2C38H62N4O4.C37H63NO5.C2H3N3.2CH4/c1-23(2)25(5)33(6)15-16-35(8)26-11-12-29-34(7)20-45-22-38(29,27(26)13-14-36(35,9)30(33)32(43)44)19-28(42-18-17-40-41-42)31(34)46-21-37(10,39)24(3)4;1-23(2)25(5)33(6)15-16-35(8)26-11-12-29-34(7)20-45-22-38(29,27(26)13-14-36(35,9)30(33)32(43)44)19-28(42-40-17-18-41-42)31(34)46-21-37(10,39)24(3)4;1-22(2)24(5)32(6)16-17-34(8)25-12-13-28-33(7)19-42-21-37(28,26(25)14-15-35(34,9)29(32)31(39)40)18-27(41-11)30(33)43-20-36(10,38)23(3)4;1-2-4-5-3-1;;/h2*13,17-18,23-26,28-31H,11-12,14-16,19-22,39H2,1-10H3,(H,43,44);14,22-25,27-30H,12-13,15-21,38H2,1-11H3,(H,39,40);1-2H,(H,3,4,5);2*1H4/t2*25-,26+,28-,29+,30-,31+,33-,34-,35-,36+,37+,38+;24-,25+,27-,28+,29-,30+,32-,33-,34-,35+,36+,37+;;;/m111.../s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-methoxy-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-1-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-2-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid;methane;2H-triazole?

(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-methoxy-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-1-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-2-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid;methane;2H-triazole has a molecular weight of 1980.94 g/mol, XLogP of 22.76, 24 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-methoxy-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-1-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(triazol-2-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid;methane;2H-triazole is sourced from PubChem (CID 158193636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).