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

C39H66N6O4 — CID 67409900

IUPAC(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(dimethylamino)-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(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(C(C)C)N(C)C)[C@H](n4nnc(N)n4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O
InChIInChI=1S/C39H66N6O4/c1-23(2)25(5)34(6)17-18-36(8)26-13-14-29-35(7)20-48-22-39(29,27(26)15-16-37(36,9)30(34)32(46)47)19-28(45-42-33(40)41-43-45)31(35)49-21-38(10,24(3)4)44(11)12/h15,23-26,28-31H,13-14,16-22H2,1-12H3,(H2,40,42)(H,46,47)/t25-,26+,28-,29+,30-,31+,34-,35-,36-,37+,38-,39+/m1/s1
InChIKeyUXDWBLUXSMTABF-VLKYAJRWSA-N
MW683.00 g/mol
LogP6.75
Rot. Bonds9

About (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(dimethylamino)-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-aminotetrazol-2-yl)-21-[(2S)-2-(dimethylamino)-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 67409900) has the molecular formula C39H66N6O4 and a molecular weight of 683.00 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(dimethylamino)-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-aminotetrazol-2-yl)-21-[(2S)-2-(dimethylamino)-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 CID67409900
Molecular FormulaC39H66N6O4
Molecular Weight683.00 g/mol
Exact Mass682.51
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(dimethylamino)-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(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(C(C)C)N(C)C)[C@H](n4nnc(N)n4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O
InChIInChI=1S/C39H66N6O4/c1-23(2)25(5)34(6)17-18-36(8)26-13-14-29-35(7)20-48-22-39(29,27(26)15-16-37(36,9)30(34)32(46)47)19-28(45-42-33(40)41-43-45)31(35)49-21-38(10,24(3)4)44(11)12/h15,23-26,28-31H,13-14,16-22H2,1-12H3,(H2,40,42)(H,46,47)/t25-,26+,28-,29+,30-,31+,34-,35-,36-,37+,38-,39+/m1/s1
InChIKeyUXDWBLUXSMTABF-VLKYAJRWSA-N
XLogP6.75
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.00
LogP ≤ 56.75
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-[(2S)-2-(dimethylamino)-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,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(dimethylamino)-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-aminotetrazol-2-yl)-21-[(2S)-2-(dimethylamino)-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 67409900) is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(dimethylamino)-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-aminotetrazol-2-yl)-21-[(2S)-2-(dimethylamino)-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-aminotetrazol-2-yl)-21-[(2S)-2-(dimethylamino)-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(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(C(C)C)N(C)C)[C@H](n4nnc(N)n4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O.
What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(dimethylamino)-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 UXDWBLUXSMTABF-VLKYAJRWSA-N. The full InChI is InChI=1S/C39H66N6O4/c1-23(2)25(5)34(6)17-18-36(8)26-13-14-29-35(7)20-48-22-39(29,27(26)15-16-37(36,9)30(34)32(46)47)19-28(45-42-33(40)41-43-45)31(35)49-21-38(10,24(3)4)44(11)12/h15,23-26,28-31H,13-14,16-22H2,1-12H3,(H2,40,42)(H,46,47)/t25-,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-aminotetrazol-2-yl)-21-[(2S)-2-(dimethylamino)-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-aminotetrazol-2-yl)-21-[(2S)-2-(dimethylamino)-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 683.00 g/mol, XLogP of 6.75, 9 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-[(2S)-2-(dimethylamino)-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 67409900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).