(5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(ethylamino)-3,3-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 46181869

IUPAC(5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(ethylamino)-3,3-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@H](CO[C@H]1[C@H](n2nnc(N)n2)CC23COC[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)C
InChIInChI=1S/C39H66N6O4/c1-12-41-29(34(5,6)7)20-49-31-27(45-43-33(40)42-44-45)19-39-22-48-21-36(31,9)28(39)14-13-25-26(39)15-16-38(11)30(32(46)47)35(8,24(4)23(2)3)17-18-37(25,38)10/h15,23-25,27-31,41H,12-14,16-22H2,1-11H3,(H2,40,43)(H,46,47)/t24-,25+,27-,28+,29-,30-,31+,35-,36+,37-,38+,39?/m1/s1
InChIKeyPHZOKHWEAFZJNT-XSOMNEHWSA-N
MW683.00 g/mol
LogP6.79
Rot. Bonds9

About (5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(ethylamino)-3,3-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-(ethylamino)-3,3-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 46181869) has the molecular formula C39H66N6O4 and a molecular weight of 683.00 g/mol. Its IUPAC name is (5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(ethylamino)-3,3-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-(ethylamino)-3,3-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 CID46181869
Molecular FormulaC39H66N6O4
Molecular Weight683.00 g/mol
Exact Mass682.51
IUPAC Name(5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(ethylamino)-3,3-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@H](CO[C@H]1[C@H](n2nnc(N)n2)CC23COC[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)C
InChIInChI=1S/C39H66N6O4/c1-12-41-29(34(5,6)7)20-49-31-27(45-43-33(40)42-44-45)19-39-22-48-21-36(31,9)28(39)14-13-25-26(39)15-16-38(11)30(32(46)47)35(8,24(4)23(2)3)17-18-37(25,38)10/h15,23-25,27-31,41H,12-14,16-22H2,1-11H3,(H2,40,43)(H,46,47)/t24-,25+,27-,28+,29-,30-,31+,35-,36+,37-,38+,39?/m1/s1
InChIKeyPHZOKHWEAFZJNT-XSOMNEHWSA-N
XLogP6.79
TPSA137.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
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 (5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(ethylamino)-3,3-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-(ethylamino)-3,3-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-(ethylamino)-3,3-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 46181869) is (5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(ethylamino)-3,3-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-(ethylamino)-3,3-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-(ethylamino)-3,3-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@H](CO[C@H]1[C@H](n2nnc(N)n2)CC23COC[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)C.
What is the InChIKey of (5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2S)-2-(ethylamino)-3,3-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 PHZOKHWEAFZJNT-XSOMNEHWSA-N. The full InChI is InChI=1S/C39H66N6O4/c1-12-41-29(34(5,6)7)20-49-31-27(45-43-33(40)42-44-45)19-39-22-48-21-36(31,9)28(39)14-13-25-26(39)15-16-38(11)30(32(46)47)35(8,24(4)23(2)3)17-18-37(25,38)10/h15,23-25,27-31,41H,12-14,16-22H2,1-11H3,(H2,40,43)(H,46,47)/t24-,25+,27-,28+,29-,30-,31+,35-,36+,37-,38+,39?/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-(ethylamino)-3,3-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-(ethylamino)-3,3-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, 9 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-(ethylamino)-3,3-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 46181869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).