methyl 15-ethenyl-4,10,14,19,21-pentamethyl-5,9-dipropyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20-carboxylate

C39H46N4O2 — CID 91338028

About methyl 15-ethenyl-4,10,14,19,21-pentamethyl-5,9-dipropyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20-carboxylate

methyl 15-ethenyl-4,10,14,19,21-pentamethyl-5,9-dipropyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20-carboxylate (PubChem CID 91338028) has the molecular formula C39H46N4O2 and a molecular weight of 602.82 g/mol. Its IUPAC name is methyl 15-ethenyl-4,10,14,19,21-pentamethyl-5,9-dipropyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20-carboxylate.

Molecular Properties

• Compound Name: methyl 15-ethenyl-4,10,14,19,21-pentamethyl-5,9-dipropyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20-carboxylate
• PubChem CID: 91338028
• Molecular Formula: C39H46N4O2
• Molecular Weight: 602.82 g/mol
• Exact Mass: 602.36
• IUPAC Name: methyl 15-ethenyl-4,10,14,19,21-pentamethyl-5,9-dipropyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20-carboxylate
• SMILES: C=Cc1c2[nH]c(c1C)C=c1[nH]c(c(CCC)c1C)=Cc1[nH]c(c(C)c1CCC)C=C1NC(=C2)C2(C)C1=CC=C(C)C2C(=O)OC
• InChI: InChI=1S/C39H46N4O2/c1-10-13-26-23(6)30-17-29-22(5)25(12-3)34(42-29)20-36-39(8)28(16-15-21(4)37(39)38(44)45-9)35(43-36)18-31-24(7)27(14-11-2)33(41-31)19-32(26)40-30/h12,15-20,37,40-43H,3,10-11,13-14H2,1-2,4-9H3
• InChIKey: FIRHPIMUIGYYNS-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 85.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.82
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of methyl 15-ethenyl-4,10,14,19,21-pentamethyl-5,9-dipropyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20-carboxylate?

The IUPAC name of methyl 15-ethenyl-4,10,14,19,21-pentamethyl-5,9-dipropyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20-carboxylate (CID 91338028) is methyl 15-ethenyl-4,10,14,19,21-pentamethyl-5,9-dipropyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20-carboxylate.

What is the SMILES notation for methyl 15-ethenyl-4,10,14,19,21-pentamethyl-5,9-dipropyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20-carboxylate?

The canonical SMILES for methyl 15-ethenyl-4,10,14,19,21-pentamethyl-5,9-dipropyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20-carboxylate is C=Cc1c2[nH]c(c1C)C=c1[nH]c(c(CCC)c1C)=Cc1[nH]c(c(C)c1CCC)C=C1NC(=C2)C2(C)C1=CC=C(C)C2C(=O)OC.

What is the InChIKey of methyl 15-ethenyl-4,10,14,19,21-pentamethyl-5,9-dipropyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20-carboxylate?

The InChIKey is FIRHPIMUIGYYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N4O2/c1-10-13-26-23(6)30-17-29-22(5)25(12-3)34(42-29)20-36-39(8)28(16-15-21(4)37(39)38(44)45-9)35(43-36)18-31-24(7)27(14-11-2)33(41-31)19-32(26)40-30/h12,15-20,37,40-43H,3,10-11,13-14H2,1-2,4-9H3.

What are the key properties of methyl 15-ethenyl-4,10,14,19,21-pentamethyl-5,9-dipropyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20-carboxylate?

methyl 15-ethenyl-4,10,14,19,21-pentamethyl-5,9-dipropyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20-carboxylate has a molecular weight of 602.82 g/mol, XLogP of 6.78, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 15-ethenyl-4,10,14,19,21-pentamethyl-5,9-dipropyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20-carboxylate is sourced from PubChem (CID 91338028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).