(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-acetamidotetrazol-1-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 67408362

IUPAC(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-acetamidotetrazol-1-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)Nc1nnnn1[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
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)45-33(41-25(6)46)42-43-44-45/h14,22-24,26,28-31H,12-13,15-21,40H2,1-11H3,(H,47,48)(H,41,42,44,46)/t24-,26+,28-,29+,30-,31+,34-,35-,36-,37+,38+,39+/m1/s1
InChIKeyZEICOBPBKHLSPA-YVUSWWDISA-N
MW696.98 g/mol
LogP6.52
Rot. Bonds9

About (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-acetamidotetrazol-1-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,15S,20R,21R)-20-(5-acetamidotetrazol-1-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 67408362) 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,15S,20R,21R)-20-(5-acetamidotetrazol-1-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,15S,20R,21R)-20-(5-acetamidotetrazol-1-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 CID67408362
Molecular FormulaC39H64N6O5
Molecular Weight696.98 g/mol
Exact Mass696.49
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-acetamidotetrazol-1-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)Nc1nnnn1[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
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)45-33(41-25(6)46)42-43-44-45/h14,22-24,26,28-31H,12-13,15-21,40H2,1-11H3,(H,47,48)(H,41,42,44,46)/t24-,26+,28-,29+,30-,31+,34-,35-,36-,37+,38+,39+/m1/s1
InChIKeyZEICOBPBKHLSPA-YVUSWWDISA-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,15S,20R,21R)-20-(5-acetamidotetrazol-1-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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Related Compounds

CID 59312651
CID 59312651
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CID 67735283
CID 67735283
CID 67735304
CID 67735304
CID 67735306
CID 67735306
CID 67735310
CID 67735310
CID 67735395
CID 67735395
CID 67735423
CID 67735423
CID 67735442
CID 67735442
CID 67735469
CID 67735469
CID 67735479
CID 67735479
CID 67735494
CID 67735494

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-acetamidotetrazol-1-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,15S,20R,21R)-20-(5-acetamidotetrazol-1-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 67408362) is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-acetamidotetrazol-1-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,15S,20R,21R)-20-(5-acetamidotetrazol-1-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,15S,20R,21R)-20-(5-acetamidotetrazol-1-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)Nc1nnnn1[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.
What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-acetamidotetrazol-1-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 ZEICOBPBKHLSPA-YVUSWWDISA-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)45-33(41-25(6)46)42-43-44-45/h14,22-24,26,28-31H,12-13,15-21,40H2,1-11H3,(H,47,48)(H,41,42,44,46)/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,15S,20R,21R)-20-(5-acetamidotetrazol-1-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,15S,20R,21R)-20-(5-acetamidotetrazol-1-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,15S,20R,21R)-20-(5-acetamidotetrazol-1-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 67408362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).