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

C36H60N6O4 — CID 67408563

IUPAC(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2S)-2-aminopentoxy]-20-(5-aminotetrazol-2-yl)-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
SMILESCCC[C@H](N)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
InChIInChI=1S/C36H60N6O4/c1-9-10-23(37)18-46-29-26(42-40-31(38)39-41-42)17-36-20-45-19-33(29,6)27(36)12-11-24-25(36)13-14-35(8)28(30(43)44)32(5,22(4)21(2)3)15-16-34(24,35)7/h13,21-24,26-29H,9-12,14-20,37H2,1-8H3,(H2,38,40)(H,43,44)/t22-,23+,24+,26-,27+,28-,29+,32-,33-,34-,35+,36+/m1/s1
InChIKeyRHWIWFAYDPTIRF-GNEKNUHKSA-N
MW640.91 g/mol
LogP5.90
Rot. Bonds9

About (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2S)-2-aminopentoxy]-20-(5-aminotetrazol-2-yl)-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)-21-[(2S)-2-aminopentoxy]-20-(5-aminotetrazol-2-yl)-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 67408563) has the molecular formula C36H60N6O4 and a molecular weight of 640.91 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2S)-2-aminopentoxy]-20-(5-aminotetrazol-2-yl)-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)-21-[(2S)-2-aminopentoxy]-20-(5-aminotetrazol-2-yl)-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 CID67408563
Molecular FormulaC36H60N6O4
Molecular Weight640.91 g/mol
Exact Mass640.47
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2S)-2-aminopentoxy]-20-(5-aminotetrazol-2-yl)-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
SMILESCCC[C@H](N)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
InChIInChI=1S/C36H60N6O4/c1-9-10-23(37)18-46-29-26(42-40-31(38)39-41-42)17-36-20-45-19-33(29,6)27(36)12-11-24-25(36)13-14-35(8)28(30(43)44)32(5,22(4)21(2)3)15-16-34(24,35)7/h13,21-24,26-29H,9-12,14-20,37H2,1-8H3,(H2,38,40)(H,43,44)/t22-,23+,24+,26-,27+,28-,29+,32-,33-,34-,35+,36+/m1/s1
InChIKeyRHWIWFAYDPTIRF-GNEKNUHKSA-N
XLogP5.90
TPSA151.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.91
LogP ≤ 55.90
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)-21-[(2S)-2-aminopentoxy]-20-(5-aminotetrazol-2-yl)-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)-21-[(2S)-2-aminopentoxy]-20-(5-aminotetrazol-2-yl)-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)-21-[(2S)-2-aminopentoxy]-20-(5-aminotetrazol-2-yl)-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 67408563) is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2S)-2-aminopentoxy]-20-(5-aminotetrazol-2-yl)-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)-21-[(2S)-2-aminopentoxy]-20-(5-aminotetrazol-2-yl)-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)-21-[(2S)-2-aminopentoxy]-20-(5-aminotetrazol-2-yl)-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 CCC[C@H](N)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.
What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2S)-2-aminopentoxy]-20-(5-aminotetrazol-2-yl)-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 RHWIWFAYDPTIRF-GNEKNUHKSA-N. The full InChI is InChI=1S/C36H60N6O4/c1-9-10-23(37)18-46-29-26(42-40-31(38)39-41-42)17-36-20-45-19-33(29,6)27(36)12-11-24-25(36)13-14-35(8)28(30(43)44)32(5,22(4)21(2)3)15-16-34(24,35)7/h13,21-24,26-29H,9-12,14-20,37H2,1-8H3,(H2,38,40)(H,43,44)/t22-,23+,24+,26-,27+,28-,29+,32-,33-,34-,35+,36+/m1/s1.
What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2S)-2-aminopentoxy]-20-(5-aminotetrazol-2-yl)-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)-21-[(2S)-2-aminopentoxy]-20-(5-aminotetrazol-2-yl)-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 640.91 g/mol, XLogP of 5.90, 9 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)-21-[(2S)-2-aminopentoxy]-20-(5-aminotetrazol-2-yl)-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 67408563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).