(1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-2,3-dimethyl-2-(propan-2-ylamino)butoxy]-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

C40H68N6O4 — CID 123546915

About (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-2,3-dimethyl-2-(propan-2-ylamino)butoxy]-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,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-2,3-dimethyl-2-(propan-2-ylamino)butoxy]-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 123546915) has the molecular formula C40H68N6O4 and a molecular weight of 697.02 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-2,3-dimethyl-2-(propan-2-ylamino)butoxy]-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,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-2,3-dimethyl-2-(propan-2-ylamino)butoxy]-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: 123546915
• Molecular Formula: C40H68N6O4
• Molecular Weight: 697.02 g/mol
• Exact Mass: 696.53
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-2,3-dimethyl-2-(propan-2-ylamino)butoxy]-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
• SMILES: CC(C)N[C@@](C)(CO[C@H]1[C@H](n2nnc(N)n2)C[C@]2(C)COC[C@@]13C1=CC[C@@]4(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]4(C)[C@H]1CC[C@H]23)C(C)C
• InChI: InChI=1S/C40H68N6O4/c1-23(2)26(7)36(9)17-18-37(10)27-13-14-30-35(8)19-29(46-44-34(41)43-45-46)32(50-21-39(12,24(3)4)42-25(5)6)40(30,22-49-20-35)28(27)15-16-38(37,11)31(36)33(47)48/h15,23-27,29-32,42H,13-14,16-22H2,1-12H3,(H2,41,44)(H,47,48)/t26-,27+,29-,30-,31-,32+,35-,36-,37-,38+,39+,40+/m1/s1
• InChIKey: SLPHZSOLYDZJQK-ZDKBTWBNSA-N
• XLogP: 7.18
• TPSA: 137.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.02
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-2,3-dimethyl-2-(propan-2-ylamino)butoxy]-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,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-2,3-dimethyl-2-(propan-2-ylamino)butoxy]-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 123546915) is (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-2,3-dimethyl-2-(propan-2-ylamino)butoxy]-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,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-2,3-dimethyl-2-(propan-2-ylamino)butoxy]-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,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-2,3-dimethyl-2-(propan-2-ylamino)butoxy]-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)N[C@@](C)(CO[C@H]1[C@H](n2nnc(N)n2)C[C@]2(C)COC[C@@]13C1=CC[C@@]4(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]4(C)[C@H]1CC[C@H]23)C(C)C.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-2,3-dimethyl-2-(propan-2-ylamino)butoxy]-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 SLPHZSOLYDZJQK-ZDKBTWBNSA-N. The full InChI is InChI=1S/C40H68N6O4/c1-23(2)26(7)36(9)17-18-37(10)27-13-14-30-35(8)19-29(46-44-34(41)43-45-46)32(50-21-39(12,24(3)4)42-25(5)6)40(30,22-49-20-35)28(27)15-16-38(37,11)31(36)33(47)48/h15,23-27,29-32,42H,13-14,16-22H2,1-12H3,(H2,41,44)(H,47,48)/t26-,27+,29-,30-,31-,32+,35-,36-,37-,38+,39+,40+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-2,3-dimethyl-2-(propan-2-ylamino)butoxy]-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,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-2,3-dimethyl-2-(propan-2-ylamino)butoxy]-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 697.02 g/mol, XLogP of 7.18, 10 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,19R,20R)-20-(5-aminotetrazol-2-yl)-19-[(2R)-2,3-dimethyl-2-(propan-2-ylamino)butoxy]-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 123546915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).