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

C44H68N6O4 — CID 46181620

IUPAC(5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(benzylamino)-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]4C5(COC[C@]4(C)[C@@H](OC[C@@](C)(NCc4ccccc4)C(C)C)[C@H](n4nnc(N)n4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O
InChIInChI=1S/C44H68N6O4/c1-27(2)29(5)39(6)20-21-41(8)31-16-17-34-40(7)24-53-26-44(34,32(31)18-19-42(41,9)35(39)37(51)52)22-33(50-48-38(45)47-49-50)36(40)54-25-43(10,28(3)4)46-23-30-14-12-11-13-15-30/h11-15,18,27-29,31,33-36,46H,16-17,19-26H2,1-10H3,(H2,45,48)(H,51,52)/t29-,31+,33-,34+,35-,36+,39-,40+,41-,42+,43-,44?/m1/s1
InChIKeyGIQSEZYKQGHEMS-UKEMZMJSSA-N
MW745.07 g/mol
LogP7.97
Rot. Bonds11

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

(5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(benzylamino)-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 46181620) has the molecular formula C44H68N6O4 and a molecular weight of 745.07 g/mol. Its IUPAC name is (5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(benzylamino)-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(5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(benzylamino)-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 CID46181620
Molecular FormulaC44H68N6O4
Molecular Weight745.07 g/mol
Exact Mass744.53
IUPAC Name(5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(benzylamino)-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]4C5(COC[C@]4(C)[C@@H](OC[C@@](C)(NCc4ccccc4)C(C)C)[C@H](n4nnc(N)n4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O
InChIInChI=1S/C44H68N6O4/c1-27(2)29(5)39(6)20-21-41(8)31-16-17-34-40(7)24-53-26-44(34,32(31)18-19-42(41,9)35(39)37(51)52)22-33(50-48-38(45)47-49-50)36(40)54-25-43(10,28(3)4)46-23-30-14-12-11-13-15-30/h11-15,18,27-29,31,33-36,46H,16-17,19-26H2,1-10H3,(H2,45,48)(H,51,52)/t29-,31+,33-,34+,35-,36+,39-,40+,41-,42+,43-,44?/m1/s1
InChIKeyGIQSEZYKQGHEMS-UKEMZMJSSA-N
XLogP7.97
TPSA137.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.07
LogP ≤ 57.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(benzylamino)-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 (5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(benzylamino)-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 (5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(benzylamino)-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 46181620) is (5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(benzylamino)-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 (5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(benzylamino)-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 (5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(benzylamino)-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]4C5(COC[C@]4(C)[C@@H](OC[C@@](C)(NCc4ccccc4)C(C)C)[C@H](n4nnc(N)n4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O.
What is the InChIKey of (5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(benzylamino)-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 GIQSEZYKQGHEMS-UKEMZMJSSA-N. The full InChI is InChI=1S/C44H68N6O4/c1-27(2)29(5)39(6)20-21-41(8)31-16-17-34-40(7)24-53-26-44(34,32(31)18-19-42(41,9)35(39)37(51)52)22-33(50-48-38(45)47-49-50)36(40)54-25-43(10,28(3)4)46-23-30-14-12-11-13-15-30/h11-15,18,27-29,31,33-36,46H,16-17,19-26H2,1-10H3,(H2,45,48)(H,51,52)/t29-,31+,33-,34+,35-,36+,39-,40+,41-,42+,43-,44?/m1/s1.
What are the key properties of (5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(benzylamino)-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?
(5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(benzylamino)-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 745.07 g/mol, XLogP of 7.97, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(benzylamino)-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 46181620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).