(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2-(ethylamino)-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 67408243

IUPAC(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2-(ethylamino)-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
SMILESCCN[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/C39H66N6O4/c1-12-41-38(11,24(4)5)21-49-31-28(45-43-33(40)42-44-45)19-39-22-48-20-35(31,8)29(39)14-13-26-27(39)15-16-37(10)30(32(46)47)34(7,25(6)23(2)3)17-18-36(26,37)9/h15,23-26,28-31,41H,12-14,16-22H2,1-11H3,(H2,40,43)(H,46,47)/t25-,26+,28-,29+,30-,31+,34-,35-,36-,37+,38+,39+/m1/s1
InChIKeyPTLFKVOVYJRPHX-ZCDZSSOASA-N
MW683.00 g/mol
LogP6.79
Rot. Bonds10

About (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2-(ethylamino)-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-[(2R)-2-(ethylamino)-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 67408243) 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-[(2R)-2-(ethylamino)-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-[(2R)-2-(ethylamino)-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 CID67408243
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-[(2R)-2-(ethylamino)-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
SMILESCCN[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/C39H66N6O4/c1-12-41-38(11,24(4)5)21-49-31-28(45-43-33(40)42-44-45)19-39-22-48-20-35(31,8)29(39)14-13-26-27(39)15-16-37(10)30(32(46)47)34(7,25(6)23(2)3)17-18-36(26,37)9/h15,23-26,28-31,41H,12-14,16-22H2,1-11H3,(H2,40,43)(H,46,47)/t25-,26+,28-,29+,30-,31+,34-,35-,36-,37+,38+,39+/m1/s1
InChIKeyPTLFKVOVYJRPHX-ZCDZSSOASA-N
XLogP6.79
TPSA137.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.00
LogP ≤ 56.79
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-aminotetrazol-2-yl)-21-[(2R)-2-(ethylamino)-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-[(2R)-2-(ethylamino)-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-[(2R)-2-(ethylamino)-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 67408243) is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2-(ethylamino)-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-[(2R)-2-(ethylamino)-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-[(2R)-2-(ethylamino)-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 CCN[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,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2-(ethylamino)-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 PTLFKVOVYJRPHX-ZCDZSSOASA-N. The full InChI is InChI=1S/C39H66N6O4/c1-12-41-38(11,24(4)5)21-49-31-28(45-43-33(40)42-44-45)19-39-22-48-20-35(31,8)29(39)14-13-26-27(39)15-16-37(10)30(32(46)47)34(7,25(6)23(2)3)17-18-36(26,37)9/h15,23-26,28-31,41H,12-14,16-22H2,1-11H3,(H2,40,43)(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-[(2R)-2-(ethylamino)-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-[(2R)-2-(ethylamino)-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 6.79, 10 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-aminotetrazol-2-yl)-21-[(2R)-2-(ethylamino)-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 67408243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).