(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2-(dimethylamino)pentoxy]-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

C38H64N6O4 — CID 67410985

IUPAC(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2-(dimethylamino)pentoxy]-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
SMILESCCC[C@H](CO[C@H]1[C@H](n2nnc(N)n2)C[C@@]23COC[C@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C)N(C)C
InChIInChI=1S/C38H64N6O4/c1-11-12-25(43(9)10)20-48-31-28(44-41-33(39)40-42-44)19-38-22-47-21-35(31,6)29(38)14-13-26-27(38)15-16-37(8)30(32(45)46)34(5,24(4)23(2)3)17-18-36(26,37)7/h15,23-26,28-31H,11-14,16-22H2,1-10H3,(H2,39,41)(H,45,46)/t24-,25-,26+,28-,29+,30-,31+,34-,35-,36-,37+,38+/m1/s1
InChIKeyPTKZUEQTKKTXMN-FRZPSMCBSA-N
MW668.97 g/mol
LogP6.50
Rot. Bonds10

About (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2-(dimethylamino)pentoxy]-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-aminotetrazol-2-yl)-21-[(2R)-2-(dimethylamino)pentoxy]-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 67410985) has the molecular formula C38H64N6O4 and a molecular weight of 668.97 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2-(dimethylamino)pentoxy]-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-aminotetrazol-2-yl)-21-[(2R)-2-(dimethylamino)pentoxy]-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 CID67410985
Molecular FormulaC38H64N6O4
Molecular Weight668.97 g/mol
Exact Mass668.50
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2-(dimethylamino)pentoxy]-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
SMILESCCC[C@H](CO[C@H]1[C@H](n2nnc(N)n2)C[C@@]23COC[C@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C)N(C)C
InChIInChI=1S/C38H64N6O4/c1-11-12-25(43(9)10)20-48-31-28(44-41-33(39)40-42-44)19-38-22-47-21-35(31,6)29(38)14-13-26-27(38)15-16-37(8)30(32(45)46)34(5,24(4)23(2)3)17-18-36(26,37)7/h15,23-26,28-31H,11-14,16-22H2,1-10H3,(H2,39,41)(H,45,46)/t24-,25-,26+,28-,29+,30-,31+,34-,35-,36-,37+,38+/m1/s1
InChIKeyPTKZUEQTKKTXMN-FRZPSMCBSA-N
XLogP6.50
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.97
LogP ≤ 56.50
H-Bond Donors ≤ 52
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-aminotetrazol-2-yl)-21-[(2R)-2-(dimethylamino)pentoxy]-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,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2-(dimethylamino)pentoxy]-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-aminotetrazol-2-yl)-21-[(2R)-2-(dimethylamino)pentoxy]-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 67410985) is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2-(dimethylamino)pentoxy]-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-aminotetrazol-2-yl)-21-[(2R)-2-(dimethylamino)pentoxy]-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-aminotetrazol-2-yl)-21-[(2R)-2-(dimethylamino)pentoxy]-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 CCC[C@H](CO[C@H]1[C@H](n2nnc(N)n2)C[C@@]23COC[C@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C)N(C)C.
What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2-(dimethylamino)pentoxy]-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 PTKZUEQTKKTXMN-FRZPSMCBSA-N. The full InChI is InChI=1S/C38H64N6O4/c1-11-12-25(43(9)10)20-48-31-28(44-41-33(39)40-42-44)19-38-22-47-21-35(31,6)29(38)14-13-26-27(38)15-16-37(8)30(32(45)46)34(5,24(4)23(2)3)17-18-36(26,37)7/h15,23-26,28-31H,11-14,16-22H2,1-10H3,(H2,39,41)(H,45,46)/t24-,25-,26+,28-,29+,30-,31+,34-,35-,36-,37+,38+/m1/s1.
What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2-(dimethylamino)pentoxy]-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-aminotetrazol-2-yl)-21-[(2R)-2-(dimethylamino)pentoxy]-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 668.97 g/mol, XLogP of 6.50, 10 rotatable bonds, 2 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-aminotetrazol-2-yl)-21-[(2R)-2-(dimethylamino)pentoxy]-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 67410985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).