(1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-19-[2-(4-methylpiperazin-1-yl)ethoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

C38H63N7O4 — CID 123670631

IUPAC(1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-19-[2-(4-methylpiperazin-1-yl)ethoxy]-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(C)COC[C@@]4(C3=CC[C@@]2(C)[C@@H]1C(=O)O)[C@@H](OCCN1CCN(C)CC1)[C@H](n1nnc(N)n1)C5
InChIInChI=1S/C38H63N7O4/c1-24(2)25(3)35(5)13-14-36(6)26-9-10-29-34(4)21-28(45-41-33(39)40-42-45)31(49-20-19-44-17-15-43(8)16-18-44)38(29,23-48-22-34)27(26)11-12-37(36,7)30(35)32(46)47/h11,24-26,28-31H,9-10,12-23H2,1-8H3,(H2,39,41)(H,46,47)/t25-,26+,28-,29-,30-,31+,34-,35-,36-,37+,38+/m1/s1
InChIKeyZIOQDZWBIBPDRS-QLLGEGQLSA-N
MW681.97 g/mol
LogP5.02
Rot. Bonds8

About (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-19-[2-(4-methylpiperazin-1-yl)ethoxy]-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,19R,20R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-19-[2-(4-methylpiperazin-1-yl)ethoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 123670631) has the molecular formula C38H63N7O4 and a molecular weight of 681.97 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-19-[2-(4-methylpiperazin-1-yl)ethoxy]-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,19R,20R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-19-[2-(4-methylpiperazin-1-yl)ethoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
PubChem CID123670631
Molecular FormulaC38H63N7O4
Molecular Weight681.97 g/mol
Exact Mass681.49
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-19-[2-(4-methylpiperazin-1-yl)ethoxy]-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(C)COC[C@@]4(C3=CC[C@@]2(C)[C@@H]1C(=O)O)[C@@H](OCCN1CCN(C)CC1)[C@H](n1nnc(N)n1)C5
InChIInChI=1S/C38H63N7O4/c1-24(2)25(3)35(5)13-14-36(6)26-9-10-29-34(4)21-28(45-41-33(39)40-42-45)31(49-20-19-44-17-15-43(8)16-18-44)38(29,23-48-22-34)27(26)11-12-37(36,7)30(35)32(46)47/h11,24-26,28-31H,9-10,12-23H2,1-8H3,(H2,39,41)(H,46,47)/t25-,26+,28-,29-,30-,31+,34-,35-,36-,37+,38+/m1/s1
InChIKeyZIOQDZWBIBPDRS-QLLGEGQLSA-N
XLogP5.02
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.97
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-19-[2-(4-methylpiperazin-1-yl)ethoxy]-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,19R,20R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-19-[2-(4-methylpiperazin-1-yl)ethoxy]-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,19R,20R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-19-[2-(4-methylpiperazin-1-yl)ethoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 123670631) is (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-19-[2-(4-methylpiperazin-1-yl)ethoxy]-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,19R,20R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-19-[2-(4-methylpiperazin-1-yl)ethoxy]-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,19R,20R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-19-[2-(4-methylpiperazin-1-yl)ethoxy]-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(C)COC[C@@]4(C3=CC[C@@]2(C)[C@@H]1C(=O)O)[C@@H](OCCN1CCN(C)CC1)[C@H](n1nnc(N)n1)C5.
What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-19-[2-(4-methylpiperazin-1-yl)ethoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?
The InChIKey is ZIOQDZWBIBPDRS-QLLGEGQLSA-N. The full InChI is InChI=1S/C38H63N7O4/c1-24(2)25(3)35(5)13-14-36(6)26-9-10-29-34(4)21-28(45-41-33(39)40-42-45)31(49-20-19-44-17-15-43(8)16-18-44)38(29,23-48-22-34)27(26)11-12-37(36,7)30(35)32(46)47/h11,24-26,28-31H,9-10,12-23H2,1-8H3,(H2,39,41)(H,46,47)/t25-,26+,28-,29-,30-,31+,34-,35-,36-,37+,38+/m1/s1.
What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-19-[2-(4-methylpiperazin-1-yl)ethoxy]-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,19R,20R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-19-[2-(4-methylpiperazin-1-yl)ethoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 681.97 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-20-(5-aminotetrazol-2-yl)-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-19-[2-(4-methylpiperazin-1-yl)ethoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 123670631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).