(1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-acetamidotetrazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-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

C39H64N6O5 — CID 123143574

IUPAC(1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-acetamidotetrazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-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
SMILESCC(=O)Nc1nnn([C@@H]2C[C@@]34COC[C@@](C)([C@@H]3CC[C@H]3C4=CC[C@@]4(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]34C)[C@H]2OC[C@](C)(N)C(C)C)n1
InChIInChI=1S/C39H64N6O5/c1-22(2)24(5)34(7)16-17-36(9)26-12-13-29-35(8)19-49-21-39(29,27(26)14-15-37(36,10)30(34)32(47)48)18-28(31(35)50-20-38(11,40)23(3)4)45-43-33(42-44-45)41-25(6)46/h14,22-24,26,28-31H,12-13,15-21,40H2,1-11H3,(H,47,48)(H,41,43,46)/t24-,26+,28-,29+,30-,31+,34-,35+,36-,37+,38+,39+/m1/s1
InChIKeyATBYXTSCPAUSJJ-STHXKDPUSA-N
MW696.98 g/mol
LogP6.52
Rot. Bonds9

About (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-acetamidotetrazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-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,15R,20R,21R)-20-(5-acetamidotetrazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-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 123143574) has the molecular formula C39H64N6O5 and a molecular weight of 696.98 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-acetamidotetrazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-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,15R,20R,21R)-20-(5-acetamidotetrazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-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 CID123143574
Molecular FormulaC39H64N6O5
Molecular Weight696.98 g/mol
Exact Mass696.49
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-acetamidotetrazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-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
SMILESCC(=O)Nc1nnn([C@@H]2C[C@@]34COC[C@@](C)([C@@H]3CC[C@H]3C4=CC[C@@]4(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]34C)[C@H]2OC[C@](C)(N)C(C)C)n1
InChIInChI=1S/C39H64N6O5/c1-22(2)24(5)34(7)16-17-36(9)26-12-13-29-35(8)19-49-21-39(29,27(26)14-15-37(36,10)30(34)32(47)48)18-28(31(35)50-20-38(11,40)23(3)4)45-43-33(42-44-45)41-25(6)46/h14,22-24,26,28-31H,12-13,15-21,40H2,1-11H3,(H,47,48)(H,41,43,46)/t24-,26+,28-,29+,30-,31+,34-,35+,36-,37+,38+,39+/m1/s1
InChIKeyATBYXTSCPAUSJJ-STHXKDPUSA-N
XLogP6.52
TPSA154.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.98
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-acetamidotetrazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-acetamidotetrazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-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,15R,20R,21R)-20-(5-acetamidotetrazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-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 123143574) is (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-acetamidotetrazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-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,15R,20R,21R)-20-(5-acetamidotetrazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-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,15R,20R,21R)-20-(5-acetamidotetrazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-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)Nc1nnn([C@@H]2C[C@@]34COC[C@@](C)([C@@H]3CC[C@H]3C4=CC[C@@]4(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]34C)[C@H]2OC[C@](C)(N)C(C)C)n1.
What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-acetamidotetrazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-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 ATBYXTSCPAUSJJ-STHXKDPUSA-N. The full InChI is InChI=1S/C39H64N6O5/c1-22(2)24(5)34(7)16-17-36(9)26-12-13-29-35(8)19-49-21-39(29,27(26)14-15-37(36,10)30(34)32(47)48)18-28(31(35)50-20-38(11,40)23(3)4)45-43-33(42-44-45)41-25(6)46/h14,22-24,26,28-31H,12-13,15-21,40H2,1-11H3,(H,47,48)(H,41,43,46)/t24-,26+,28-,29+,30-,31+,34-,35+,36-,37+,38+,39+/m1/s1.
What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-acetamidotetrazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-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,15R,20R,21R)-20-(5-acetamidotetrazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-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 696.98 g/mol, XLogP of 6.52, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-acetamidotetrazol-2-yl)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-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 123143574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).