[10-amino-6-[(2-aminopiperidin-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,9,11-triazatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate

C43H76N6O6S2 — CID 163117960

About [10-amino-6-[(2-aminopiperidin-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,9,11-triazatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate

[10-amino-6-[(2-aminopiperidin-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,9,11-triazatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate (PubChem CID 163117960) has the molecular formula C43H76N6O6S2 and a molecular weight of 837.25 g/mol. Its IUPAC name is [10-amino-6-[(2-aminopiperidin-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,9,11-triazatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate.

Molecular Properties

• Compound Name: [10-amino-6-[(2-aminopiperidin-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,9,11-triazatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate
• PubChem CID: 163117960
• Molecular Formula: C43H76N6O6S2
• Molecular Weight: 837.25 g/mol
• Exact Mass: 836.53
• IUPAC Name: [10-amino-6-[(2-aminopiperidin-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,9,11-triazatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate
• SMILES: CC(=O)OC1CCC2CC(CN3CC(CC4CCNC(N)C4)(CC/N=C(\N)NC4(CCCC4)SSCCCCCCC(O)C1)CC3=O)C(O)C(OC1CCCC1)C2
• InChI: InChI=1S/C43H76N6O6S2/c1-30(50)54-36-14-13-31-22-33(40(53)37(23-31)55-35-11-5-6-12-35)28-49-29-42(27-39(49)52,26-32-15-19-46-38(44)24-32)18-20-47-41(45)48-43(16-7-8-17-43)57-56-21-9-3-2-4-10-34(51)25-36/h31-38,40,46,51,53H,2-29,44H2,1H3,(H3,45,47,48)
• InChIKey: HHFPXSXFDCHOTO-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 184.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	837.25
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [10-amino-6-[(2-aminopiperidin-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,9,11-triazatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate?

The IUPAC name of [10-amino-6-[(2-aminopiperidin-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,9,11-triazatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate (CID 163117960) is [10-amino-6-[(2-aminopiperidin-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,9,11-triazatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate.

What is the SMILES notation for [10-amino-6-[(2-aminopiperidin-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,9,11-triazatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate?

The canonical SMILES for [10-amino-6-[(2-aminopiperidin-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,9,11-triazatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate is CC(=O)OC1CCC2CC(CN3CC(CC4CCNC(N)C4)(CC/N=C(\N)NC4(CCCC4)SSCCCCCCC(O)C1)CC3=O)C(O)C(OC1CCCC1)C2.

What is the InChIKey of [10-amino-6-[(2-aminopiperidin-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,9,11-triazatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate?

The InChIKey is HHFPXSXFDCHOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H76N6O6S2/c1-30(50)54-36-14-13-31-22-33(40(53)37(23-31)55-35-11-5-6-12-35)28-49-29-42(27-39(49)52,26-32-15-19-46-38(44)24-32)18-20-47-41(45)48-43(16-7-8-17-43)57-56-21-9-3-2-4-10-34(51)25-36/h31-38,40,46,51,53H,2-29,44H2,1H3,(H3,45,47,48).

What are the key properties of [10-amino-6-[(2-aminopiperidin-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,9,11-triazatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate?

[10-amino-6-[(2-aminopiperidin-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,9,11-triazatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate has a molecular weight of 837.25 g/mol, XLogP of 5.97, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [10-amino-6-[(2-aminopiperidin-4-yl)methyl]-28-cyclopentyloxy-21,29-dihydroxy-4-oxospiro[13,14-dithia-3,9,11-triazatricyclo[24.3.1.13,6]hentriacont-9-ene-12,1'-cyclopentane]-23-yl] acetate is sourced from PubChem (CID 163117960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).