(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2,3-dimethyl-2-piperidin-1-ylbutoxy]-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

C42H70N6O4 — CID 67408206

IUPAC(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2,3-dimethyl-2-piperidin-1-ylbutoxy]-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)N4CCCCC4)[C@H](n4nnc(N)n4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O
InChIInChI=1S/C42H70N6O4/c1-26(2)28(5)37(6)18-19-39(8)29-14-15-32-38(7)23-51-25-42(32,30(29)16-17-40(39,9)33(37)35(49)50)22-31(48-45-36(43)44-46-48)34(38)52-24-41(10,27(3)4)47-20-12-11-13-21-47/h16,26-29,31-34H,11-15,17-25H2,1-10H3,(H2,43,45)(H,49,50)/t28-,29+,31-,32+,33-,34+,37-,38-,39-,40+,41+,42+/m1/s1
InChIKeyWPHLSOBQJNCRFK-QIPKKEHVSA-N
MW723.06 g/mol
LogP7.67
Rot. Bonds9

About (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2,3-dimethyl-2-piperidin-1-ylbutoxy]-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)-2,3-dimethyl-2-piperidin-1-ylbutoxy]-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 67408206) has the molecular formula C42H70N6O4 and a molecular weight of 723.06 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2,3-dimethyl-2-piperidin-1-ylbutoxy]-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)-2,3-dimethyl-2-piperidin-1-ylbutoxy]-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 CID67408206
Molecular FormulaC42H70N6O4
Molecular Weight723.06 g/mol
Exact Mass722.55
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2,3-dimethyl-2-piperidin-1-ylbutoxy]-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)N4CCCCC4)[C@H](n4nnc(N)n4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O
InChIInChI=1S/C42H70N6O4/c1-26(2)28(5)37(6)18-19-39(8)29-14-15-32-38(7)23-51-25-42(32,30(29)16-17-40(39,9)33(37)35(49)50)22-31(48-45-36(43)44-46-48)34(38)52-24-41(10,27(3)4)47-20-12-11-13-21-47/h16,26-29,31-34H,11-15,17-25H2,1-10H3,(H2,43,45)(H,49,50)/t28-,29+,31-,32+,33-,34+,37-,38-,39-,40+,41+,42+/m1/s1
InChIKeyWPHLSOBQJNCRFK-QIPKKEHVSA-N
XLogP7.67
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.06
LogP ≤ 57.67
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-[(2R)-2,3-dimethyl-2-piperidin-1-ylbutoxy]-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)-2,3-dimethyl-2-piperidin-1-ylbutoxy]-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)-2,3-dimethyl-2-piperidin-1-ylbutoxy]-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 67408206) is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-(5-aminotetrazol-2-yl)-21-[(2R)-2,3-dimethyl-2-piperidin-1-ylbutoxy]-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)-2,3-dimethyl-2-piperidin-1-ylbutoxy]-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)-2,3-dimethyl-2-piperidin-1-ylbutoxy]-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)N4CCCCC4)[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-[(2R)-2,3-dimethyl-2-piperidin-1-ylbutoxy]-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 WPHLSOBQJNCRFK-QIPKKEHVSA-N. The full InChI is InChI=1S/C42H70N6O4/c1-26(2)28(5)37(6)18-19-39(8)29-14-15-32-38(7)23-51-25-42(32,30(29)16-17-40(39,9)33(37)35(49)50)22-31(48-45-36(43)44-46-48)34(38)52-24-41(10,27(3)4)47-20-12-11-13-21-47/h16,26-29,31-34H,11-15,17-25H2,1-10H3,(H2,43,45)(H,49,50)/t28-,29+,31-,32+,33-,34+,37-,38-,39-,40+,41+,42+/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)-2,3-dimethyl-2-piperidin-1-ylbutoxy]-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)-2,3-dimethyl-2-piperidin-1-ylbutoxy]-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 723.06 g/mol, XLogP of 7.67, 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-[(2R)-2,3-dimethyl-2-piperidin-1-ylbutoxy]-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 67408206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).