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

C38H63N5O4 — CID 90138181

IUPAC(1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-methyltetrazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
SMILESCc1nnnn1[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/C38H63N5O4/c1-22(2)24(5)33(7)16-17-35(9)26-12-13-29-34(8)19-46-21-38(29,27(26)14-15-36(35,10)30(33)32(44)45)18-28(43-25(6)40-41-42-43)31(34)47-20-37(11,39)23(3)4/h14,22-24,26,28-31H,12-13,15-21,39H2,1-11H3,(H,44,45)/t24-,26+,28-,29+,30-,31+,33-,34+,35-,36+,37+,38+/m1/s1
InChIKeyHTNLWBMLUJXCFT-AIBHUBDZSA-N
MW653.95 g/mol
LogP6.87
Rot. Bonds8

About (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-methyltetrazol-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,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-methyltetrazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 90138181) has the molecular formula C38H63N5O4 and a molecular weight of 653.95 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-methyltetrazol-1-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-methyltetrazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
PubChem CID90138181
Molecular FormulaC38H63N5O4
Molecular Weight653.95 g/mol
Exact Mass653.49
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-methyltetrazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
SMILESCc1nnnn1[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/C38H63N5O4/c1-22(2)24(5)33(7)16-17-35(9)26-12-13-29-34(8)19-46-21-38(29,27(26)14-15-36(35,10)30(33)32(44)45)18-28(43-25(6)40-41-42-43)31(34)47-20-37(11,39)23(3)4/h14,22-24,26,28-31H,12-13,15-21,39H2,1-11H3,(H,44,45)/t24-,26+,28-,29+,30-,31+,33-,34+,35-,36+,37+,38+/m1/s1
InChIKeyHTNLWBMLUJXCFT-AIBHUBDZSA-N
XLogP6.87
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.95
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-methyltetrazol-1-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-methyltetrazol-1-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-methyltetrazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 90138181) is (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-methyltetrazol-1-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-methyltetrazol-1-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)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-methyltetrazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is Cc1nnnn1[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,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-methyltetrazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
The InChIKey is HTNLWBMLUJXCFT-AIBHUBDZSA-N. The full InChI is InChI=1S/C38H63N5O4/c1-22(2)24(5)33(7)16-17-35(9)26-12-13-29-34(8)19-46-21-38(29,27(26)14-15-36(35,10)30(33)32(44)45)18-28(43-25(6)40-41-42-43)31(34)47-20-37(11,39)23(3)4/h14,22-24,26,28-31H,12-13,15-21,39H2,1-11H3,(H,44,45)/t24-,26+,28-,29+,30-,31+,33-,34+,35-,36+,37+,38+/m1/s1.
What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-methyltetrazol-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,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-methyltetrazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 653.95 g/mol, XLogP of 6.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-methyltetrazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 90138181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).