[7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] 2-methylbut-2-enoate

C41H42N4O8 — CID 162791917

About [7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] 2-methylbut-2-enoate

[7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] 2-methylbut-2-enoate (PubChem CID 162791917) has the molecular formula C41H42N4O8 and a molecular weight of 718.81 g/mol. Its IUPAC name is [7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] 2-methylbut-2-enoate
• PubChem CID: 162791917
• Molecular Formula: C41H42N4O8
• Molecular Weight: 718.81 g/mol
• Exact Mass: 718.30
• IUPAC Name: [7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)OC1Cc2c3c(c4oc(CO)cc(=O)c4c2O)Cc2ccnc(N)c2C2=CC(CCOC)C4=C2C(Cc2cnc(N)cc2C4)C1(C)O3
• InChI: InChI=1S/C41H42N4O8/c1-5-19(2)40(49)52-31-16-27-36(48)35-30(47)15-24(18-46)51-38(35)28-11-21-6-8-44-39(43)33(21)26-10-20(7-9-50-4)25-12-22-14-32(42)45-17-23(22)13-29(34(25)26)41(31,3)53-37(27)28/h5-6,8,10,14-15,17,20,29,31,46,48H,7,9,11-13,16,18H2,1-4H3,(H2,42,45)(H2,43,44)
• InChIKey: ZNBWOTPWJPXXPX-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 193.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.81
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] 2-methylbut-2-enoate?

The IUPAC name of [7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] 2-methylbut-2-enoate (CID 162791917) is [7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] 2-methylbut-2-enoate.

What is the SMILES notation for [7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] 2-methylbut-2-enoate?

The canonical SMILES for [7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1Cc2c3c(c4oc(CO)cc(=O)c4c2O)Cc2ccnc(N)c2C2=CC(CCOC)C4=C2C(Cc2cnc(N)cc2C4)C1(C)O3.

What is the InChIKey of [7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] 2-methylbut-2-enoate?

The InChIKey is ZNBWOTPWJPXXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N4O8/c1-5-19(2)40(49)52-31-16-27-36(48)35-30(47)15-24(18-46)51-38(35)28-11-21-6-8-44-39(43)33(21)26-10-20(7-9-50-4)25-12-22-14-32(42)45-17-23(22)13-29(34(25)26)41(31,3)53-37(27)28/h5-6,8,10,14-15,17,20,29,31,46,48H,7,9,11-13,16,18H2,1-4H3,(H2,42,45)(H2,43,44).

What are the key properties of [7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] 2-methylbut-2-enoate?

[7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] 2-methylbut-2-enoate has a molecular weight of 718.81 g/mol, XLogP of 4.88, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [7,16-diamino-29-hydroxy-25-(hydroxymethyl)-12-(2-methoxyethyl)-1-methyl-27-oxo-24,33-dioxa-6,17-diazaoctacyclo[20.10.2.12,11.04,9.015,20.023,28.030,34.014,35]pentatriaconta-4,6,8,11(35),13,15(20),16,18,22,25,28,30(34)-dodecaen-32-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162791917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).