methyl (19R,25R,28R,31S)-28-(1-benzothiophen-3-ylmethyl)-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-31-carboxylate

C44H49N7O8S — CID 134353689

About methyl (19R,25R,28R,31S)-28-(1-benzothiophen-3-ylmethyl)-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-31-carboxylate

methyl (19R,25R,28R,31S)-28-(1-benzothiophen-3-ylmethyl)-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-31-carboxylate (PubChem CID 134353689) has the molecular formula C44H49N7O8S and a molecular weight of 835.98 g/mol. Its IUPAC name is methyl (19R,25R,28R,31S)-28-(1-benzothiophen-3-ylmethyl)-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-31-carboxylate.

Molecular Properties

• Compound Name: methyl (19R,25R,28R,31S)-28-(1-benzothiophen-3-ylmethyl)-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-31-carboxylate
• PubChem CID: 134353689
• Molecular Formula: C44H49N7O8S
• Molecular Weight: 835.98 g/mol
• Exact Mass: 835.34
• IUPAC Name: methyl (19R,25R,28R,31S)-28-(1-benzothiophen-3-ylmethyl)-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-31-carboxylate
• SMILES: COC(=O)[C@@H]1Cc2ccc(cc2)OCCn2cc(nn2)COc2ccccc2C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2csc3ccccc23)C(=O)N1
• InChI: InChI=1S/C44H49N7O8S/c1-27(2)21-35-43(55)51-18-8-11-37(51)42(54)45-34(23-29-26-60-39-13-7-5-9-32(29)39)41(53)47-36(44(56)57-3)22-28-14-16-31(17-15-28)58-20-19-50-24-30(48-49-50)25-59-38-12-6-4-10-33(38)40(52)46-35/h4-7,9-10,12-17,24,26-27,34-37H,8,11,18-23,25H2,1-3H3,(H,45,54)(H,46,52)(H,47,53)/t34-,35-,36+,37-/m1/s1
• InChIKey: SQBDXDICLXOAST-GOFGAPPUSA-N
• XLogP: 4.23
• TPSA: 183.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.98
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl (19R,25R,28R,31S)-28-(1-benzothiophen-3-ylmethyl)-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-31-carboxylate?

The IUPAC name of methyl (19R,25R,28R,31S)-28-(1-benzothiophen-3-ylmethyl)-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-31-carboxylate (CID 134353689) is methyl (19R,25R,28R,31S)-28-(1-benzothiophen-3-ylmethyl)-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-31-carboxylate.

What is the SMILES notation for methyl (19R,25R,28R,31S)-28-(1-benzothiophen-3-ylmethyl)-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-31-carboxylate?

The canonical SMILES for methyl (19R,25R,28R,31S)-28-(1-benzothiophen-3-ylmethyl)-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-31-carboxylate is COC(=O)[C@@H]1Cc2ccc(cc2)OCCn2cc(nn2)COc2ccccc2C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2csc3ccccc23)C(=O)N1.

What is the InChIKey of methyl (19R,25R,28R,31S)-28-(1-benzothiophen-3-ylmethyl)-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-31-carboxylate?

The InChIKey is SQBDXDICLXOAST-GOFGAPPUSA-N. The full InChI is InChI=1S/C44H49N7O8S/c1-27(2)21-35-43(55)51-18-8-11-37(51)42(54)45-34(23-29-26-60-39-13-7-5-9-32(29)39)41(53)47-36(44(56)57-3)22-28-14-16-31(17-15-28)58-20-19-50-24-30(48-49-50)25-59-38-12-6-4-10-33(38)40(52)46-35/h4-7,9-10,12-17,24,26-27,34-37H,8,11,18-23,25H2,1-3H3,(H,45,54)(H,46,52)(H,47,53)/t34-,35-,36+,37-/m1/s1.

What are the key properties of methyl (19R,25R,28R,31S)-28-(1-benzothiophen-3-ylmethyl)-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-31-carboxylate?

methyl (19R,25R,28R,31S)-28-(1-benzothiophen-3-ylmethyl)-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-31-carboxylate has a molecular weight of 835.98 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (19R,25R,28R,31S)-28-(1-benzothiophen-3-ylmethyl)-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-31-carboxylate is sourced from PubChem (CID 134353689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).