N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide

C87H87N15O15 — CID 158468819

About N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide

N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide (PubChem CID 158468819) has the molecular formula C87H87N15O15 and a molecular weight of 1582.74 g/mol. Its IUPAC name is N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide.

Molecular Properties

• Compound Name: N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide
• PubChem CID: 158468819
• Molecular Formula: C87H87N15O15
• Molecular Weight: 1582.74 g/mol
• Exact Mass: 1581.65
• IUPAC Name: N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide
• SMILES: CCNC(=O)C(O)[C@@H]1Cc2ccc(cc2)OC/C=C/COc2ccc3c(cnn3-c3ncccc3C(=O)N1)c2.CCNC(=O)C(O)[C@@H]1Cc2ccc(cc2)OC/C=C/COc2ccc3c(cnn3-c3ncccc3C(=O)N1)c2.CCNC(=O)C(O)[C@@H]1Cc2ccc(cc2)OC/C=C/COc2ccc3c(cnn3-c3ncccc3C(=O)N1)c2
• InChI: InChI=1S/3C29H29N5O5/c3*1-2-30-29(37)26(35)24-16-19-7-9-21(10-8-19)38-14-3-4-15-39-22-11-12-25-20(17-22)18-32-34(25)27-23(28(36)33-24)6-5-13-31-27/h3*3-13,17-18,24,26,35H,2,14-16H2,1H3,(H,30,37)(H,33,36)/b3*4-3+/t3*24-,26?/m000/s1
• InChIKey: HGCAYBBXQMQZLD-RWRSBQADSA-N
• XLogP: 7.76
• TPSA: 382.80 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1582.74
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide?

The IUPAC name of N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide (CID 158468819) is N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide.

What is the SMILES notation for N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide?

The canonical SMILES for N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide is CCNC(=O)C(O)[C@@H]1Cc2ccc(cc2)OC/C=C/COc2ccc3c(cnn3-c3ncccc3C(=O)N1)c2.CCNC(=O)C(O)[C@@H]1Cc2ccc(cc2)OC/C=C/COc2ccc3c(cnn3-c3ncccc3C(=O)N1)c2.CCNC(=O)C(O)[C@@H]1Cc2ccc(cc2)OC/C=C/COc2ccc3c(cnn3-c3ncccc3C(=O)N1)c2.

What is the InChIKey of N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide?

The InChIKey is HGCAYBBXQMQZLD-RWRSBQADSA-N. The full InChI is InChI=1S/3C29H29N5O5/c3*1-2-30-29(37)26(35)24-16-19-7-9-21(10-8-19)38-14-3-4-15-39-22-11-12-25-20(17-22)18-32-34(25)27-23(28(36)33-24)6-5-13-31-27/h3*3-13,17-18,24,26,35H,2,14-16H2,1H3,(H,30,37)(H,33,36)/b3*4-3+/t3*24-,26?/m000/s1.

What are the key properties of N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide?

N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide has a molecular weight of 1582.74 g/mol, XLogP of 7.76, 9 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-hydroxy-2-[(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaen-3-yl]acetamide is sourced from PubChem (CID 158468819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).