[2-acetyloxy-3-[2-[[2-[2-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-oxo-2-[3-[2-[2-[3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]ethylamino]acetyl]amino]ethylcarbamoyl]phenyl] acetate

C79H103N13O25 — CID 130357674

About [2-acetyloxy-3-[2-[[2-[2-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-oxo-2-[3-[2-[2-[3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]ethylamino]acetyl]amino]ethylcarbamoyl]phenyl] acetate

[2-acetyloxy-3-[2-[[2-[2-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-oxo-2-[3-[2-[2-[3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]ethylamino]acetyl]amino]ethylcarbamoyl]phenyl] acetate (PubChem CID 130357674) has the molecular formula C79H103N13O25 and a molecular weight of 1634.76 g/mol. Its IUPAC name is [2-acetyloxy-3-[2-[[2-[2-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-oxo-2-[3-[2-[2-[3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]ethylamino]acetyl]amino]ethylcarbamoyl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-acetyloxy-3-[2-[[2-[2-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-oxo-2-[3-[2-[2-[3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]ethylamino]acetyl]amino]ethylcarbamoyl]phenyl] acetate
• PubChem CID: 130357674
• Molecular Formula: C79H103N13O25
• Molecular Weight: 1634.76 g/mol
• Exact Mass: 1633.72
• IUPAC Name: [2-acetyloxy-3-[2-[[2-[2-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-oxo-2-[3-[2-[2-[3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]ethylamino]acetyl]amino]ethylcarbamoyl]phenyl] acetate
• SMILES: CC(=O)Oc1cccc(C(=O)NCCNC(=O)CNCCN(CCN(CCNCC(=O)NCCNC(=O)c2cccc(OC(C)=O)c2OC(C)=O)CC(=O)NCCNC(=O)c2cccc(OC(C)=O)c2OC(C)=O)CC(=O)NCCCOCCOCCOCCCNC(=O)c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)c1OC(C)=O
• InChI: InChI=1S/C79H103N13O25/c1-50(93)111-63-19-7-15-59(72(63)114-53(4)96)75(103)87-27-24-83-66(99)46-80-30-34-90(48-68(101)82-22-12-38-108-40-42-110-43-41-109-39-13-23-86-78(106)62-45-57-44-56-14-10-32-92-33-11-18-58(70(56)92)71(57)117-79(62)107)36-37-91(49-69(102)85-26-29-89-77(105)61-17-9-21-65(113-52(3)95)74(61)116-55(6)98)35-31-81-47-67(100)84-25-28-88-76(104)60-16-8-20-64(112-51(2)94)73(60)115-54(5)97/h7-9,15-17,19-21,44-45,80-81H,10-14,18,22-43,46-49H2,1-6H3,(H,82,101)(H,83,99)(H,84,100)(H,85,102)(H,86,106)(H,87,103)(H,88,104)(H,89,105)
• InChIKey: KMFOIJNFPPDBNV-UHFFFAOYSA-N
• XLogP: 0.14
• TPSA: 482.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 50
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1634.76
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[2-[[2-[2-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-oxo-2-[3-[2-[2-[3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]ethylamino]acetyl]amino]ethylcarbamoyl]phenyl] acetate?

The IUPAC name of [2-acetyloxy-3-[2-[[2-[2-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-oxo-2-[3-[2-[2-[3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]ethylamino]acetyl]amino]ethylcarbamoyl]phenyl] acetate (CID 130357674) is [2-acetyloxy-3-[2-[[2-[2-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-oxo-2-[3-[2-[2-[3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]ethylamino]acetyl]amino]ethylcarbamoyl]phenyl] acetate.

What is the SMILES notation for [2-acetyloxy-3-[2-[[2-[2-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-oxo-2-[3-[2-[2-[3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]ethylamino]acetyl]amino]ethylcarbamoyl]phenyl] acetate?

The canonical SMILES for [2-acetyloxy-3-[2-[[2-[2-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-oxo-2-[3-[2-[2-[3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]ethylamino]acetyl]amino]ethylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCCNC(=O)CNCCN(CCN(CCNCC(=O)NCCNC(=O)c2cccc(OC(C)=O)c2OC(C)=O)CC(=O)NCCNC(=O)c2cccc(OC(C)=O)c2OC(C)=O)CC(=O)NCCCOCCOCCOCCCNC(=O)c2cc3cc4c5c(c3oc2=O)CCCN5CCC4)c1OC(C)=O.

What is the InChIKey of [2-acetyloxy-3-[2-[[2-[2-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-oxo-2-[3-[2-[2-[3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]ethylamino]acetyl]amino]ethylcarbamoyl]phenyl] acetate?

The InChIKey is KMFOIJNFPPDBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H103N13O25/c1-50(93)111-63-19-7-15-59(72(63)114-53(4)96)75(103)87-27-24-83-66(99)46-80-30-34-90(48-68(101)82-22-12-38-108-40-42-110-43-41-109-39-13-23-86-78(106)62-45-57-44-56-14-10-32-92-33-11-18-58(70(56)92)71(57)117-79(62)107)36-37-91(49-69(102)85-26-29-89-77(105)61-17-9-21-65(113-52(3)95)74(61)116-55(6)98)35-31-81-47-67(100)84-25-28-88-76(104)60-16-8-20-64(112-51(2)94)73(60)115-54(5)97/h7-9,15-17,19-21,44-45,80-81H,10-14,18,22-43,46-49H2,1-6H3,(H,82,101)(H,83,99)(H,84,100)(H,85,102)(H,86,106)(H,87,103)(H,88,104)(H,89,105).

What are the key properties of [2-acetyloxy-3-[2-[[2-[2-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-oxo-2-[3-[2-[2-[3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]ethylamino]acetyl]amino]ethylcarbamoyl]phenyl] acetate?

[2-acetyloxy-3-[2-[[2-[2-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-oxo-2-[3-[2-[2-[3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]ethylamino]acetyl]amino]ethylcarbamoyl]phenyl] acetate has a molecular weight of 1634.76 g/mol, XLogP of 0.14, 50 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyloxy-3-[2-[[2-[2-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]-[2-[[2-[2-[(2,3-diacetyloxybenzoyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-oxo-2-[3-[2-[2-[3-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]propoxy]ethoxy]ethoxy]propylamino]ethyl]amino]ethylamino]acetyl]amino]ethylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 130357674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).