(1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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 127038038

IUPAC(1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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
SMILESCN[C@@](C)(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)C(C)C
InChIInChI=1S/C38H64N6O4/c1-22(2)24(5)33(6)16-17-35(8)25-12-13-28-34(7)19-47-21-38(28,26(25)14-15-36(35,9)29(33)31(45)46)18-27(44-42-32(39)41-43-44)30(34)48-20-37(10,40-11)23(3)4/h14,22-25,27-30,40H,12-13,15-21H2,1-11H3,(H2,39,42)(H,45,46)/t24-,25+,27-,28+,29-,30+,33-,34+,35-,36+,37+,38+/m1/s1
InChIKeyONNKIFZCRYLZFN-URJMJNIYSA-N
MW668.97 g/mol
LogP6.40
Rot. Bonds9

About (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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-aminotetrazol-2-yl)-21-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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 127038038) 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,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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-aminotetrazol-2-yl)-21-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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 CID127038038
Molecular FormulaC38H64N6O4
Molecular Weight668.97 g/mol
Exact Mass668.50
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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
SMILESCN[C@@](C)(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)C(C)C
InChIInChI=1S/C38H64N6O4/c1-22(2)24(5)33(6)16-17-35(8)25-12-13-28-34(7)19-47-21-38(28,26(25)14-15-36(35,9)29(33)31(45)46)18-27(44-42-32(39)41-43-44)30(34)48-20-37(10,40-11)23(3)4/h14,22-25,27-30,40H,12-13,15-21H2,1-11H3,(H2,39,42)(H,45,46)/t24-,25+,27-,28+,29-,30+,33-,34+,35-,36+,37+,38+/m1/s1
InChIKeyONNKIFZCRYLZFN-URJMJNIYSA-N
XLogP6.40
TPSA137.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.97
LogP ≤ 56.40
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-aminotetrazol-2-yl)-21-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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-aminotetrazol-2-yl)-21-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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-aminotetrazol-2-yl)-21-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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 127038038) is (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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-aminotetrazol-2-yl)-21-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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-aminotetrazol-2-yl)-21-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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 CN[C@@](C)(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)C(C)C.
What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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 ONNKIFZCRYLZFN-URJMJNIYSA-N. The full InChI is InChI=1S/C38H64N6O4/c1-22(2)24(5)33(6)16-17-35(8)25-12-13-28-34(7)19-47-21-38(28,26(25)14-15-36(35,9)29(33)31(45)46)18-27(44-42-32(39)41-43-44)30(34)48-20-37(10,40-11)23(3)4/h14,22-25,27-30,40H,12-13,15-21H2,1-11H3,(H2,39,42)(H,45,46)/t24-,25+,27-,28+,29-,30+,33-,34+,35-,36+,37+,38+/m1/s1.
What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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-aminotetrazol-2-yl)-21-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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 6.40, 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-aminotetrazol-2-yl)-21-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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 127038038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).