methyl 2-[[3,9,15,35-tetratert-butyl-40-(2-ethoxy-2-oxoethoxy)-21,28-dioxo-19,30-dioxa-6,12,32,38-tetrathia-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaen-39-yl]oxy]acetate

C55H70N2O10S4 — CID 101407088

About methyl 2-[[3,9,15,35-tetratert-butyl-40-(2-ethoxy-2-oxoethoxy)-21,28-dioxo-19,30-dioxa-6,12,32,38-tetrathia-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaen-39-yl]oxy]acetate

methyl 2-[[3,9,15,35-tetratert-butyl-40-(2-ethoxy-2-oxoethoxy)-21,28-dioxo-19,30-dioxa-6,12,32,38-tetrathia-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaen-39-yl]oxy]acetate (PubChem CID 101407088) has the molecular formula C55H70N2O10S4 and a molecular weight of 1047.44 g/mol. Its IUPAC name is methyl 2-[[3,9,15,35-tetratert-butyl-40-(2-ethoxy-2-oxoethoxy)-21,28-dioxo-19,30-dioxa-6,12,32,38-tetrathia-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaen-39-yl]oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[[3,9,15,35-tetratert-butyl-40-(2-ethoxy-2-oxoethoxy)-21,28-dioxo-19,30-dioxa-6,12,32,38-tetrathia-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaen-39-yl]oxy]acetate
• PubChem CID: 101407088
• Molecular Formula: C55H70N2O10S4
• Molecular Weight: 1047.44 g/mol
• Exact Mass: 1046.39
• IUPAC Name: methyl 2-[[3,9,15,35-tetratert-butyl-40-(2-ethoxy-2-oxoethoxy)-21,28-dioxo-19,30-dioxa-6,12,32,38-tetrathia-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaen-39-yl]oxy]acetate
• SMILES: CCOC(=O)COc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc3c1OCC(=O)NCCCCNC(=O)COc1c(cc(C(C)(C)C)cc1S2)Sc1cc(C(C)(C)C)cc(c1OCC(=O)OC)S3
• InChI: InChI=1S/C55H70N2O10S4/c1-15-63-47(61)31-67-51-42-26-35(55(11,12)13)27-43(51)71-39-23-33(53(5,6)7)21-37-49(39)65-29-45(59)57-19-17-16-18-56-44(58)28-64-48-36(20-32(52(2,3)4)22-38(48)70-42)68-40-24-34(54(8,9)10)25-41(69-37)50(40)66-30-46(60)62-14/h20-27H,15-19,28-31H2,1-14H3,(H,56,58)(H,57,59)
• InChIKey: HCYHVSZKIADIPP-UHFFFAOYSA-N
• XLogP: 12.07
• TPSA: 147.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.44
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,9,15,35-tetratert-butyl-40-(2-ethoxy-2-oxoethoxy)-21,28-dioxo-19,30-dioxa-6,12,32,38-tetrathia-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaen-39-yl]oxy]acetate?

The IUPAC name of methyl 2-[[3,9,15,35-tetratert-butyl-40-(2-ethoxy-2-oxoethoxy)-21,28-dioxo-19,30-dioxa-6,12,32,38-tetrathia-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaen-39-yl]oxy]acetate (CID 101407088) is methyl 2-[[3,9,15,35-tetratert-butyl-40-(2-ethoxy-2-oxoethoxy)-21,28-dioxo-19,30-dioxa-6,12,32,38-tetrathia-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaen-39-yl]oxy]acetate.

What is the SMILES notation for methyl 2-[[3,9,15,35-tetratert-butyl-40-(2-ethoxy-2-oxoethoxy)-21,28-dioxo-19,30-dioxa-6,12,32,38-tetrathia-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaen-39-yl]oxy]acetate?

The canonical SMILES for methyl 2-[[3,9,15,35-tetratert-butyl-40-(2-ethoxy-2-oxoethoxy)-21,28-dioxo-19,30-dioxa-6,12,32,38-tetrathia-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaen-39-yl]oxy]acetate is CCOC(=O)COc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc3c1OCC(=O)NCCCCNC(=O)COc1c(cc(C(C)(C)C)cc1S2)Sc1cc(C(C)(C)C)cc(c1OCC(=O)OC)S3.

What is the InChIKey of methyl 2-[[3,9,15,35-tetratert-butyl-40-(2-ethoxy-2-oxoethoxy)-21,28-dioxo-19,30-dioxa-6,12,32,38-tetrathia-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaen-39-yl]oxy]acetate?

The InChIKey is HCYHVSZKIADIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H70N2O10S4/c1-15-63-47(61)31-67-51-42-26-35(55(11,12)13)27-43(51)71-39-23-33(53(5,6)7)21-37-49(39)65-29-45(59)57-19-17-16-18-56-44(58)28-64-48-36(20-32(52(2,3)4)22-38(48)70-42)68-40-24-34(54(8,9)10)25-41(69-37)50(40)66-30-46(60)62-14/h20-27H,15-19,28-31H2,1-14H3,(H,56,58)(H,57,59).

What are the key properties of methyl 2-[[3,9,15,35-tetratert-butyl-40-(2-ethoxy-2-oxoethoxy)-21,28-dioxo-19,30-dioxa-6,12,32,38-tetrathia-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaen-39-yl]oxy]acetate?

methyl 2-[[3,9,15,35-tetratert-butyl-40-(2-ethoxy-2-oxoethoxy)-21,28-dioxo-19,30-dioxa-6,12,32,38-tetrathia-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaen-39-yl]oxy]acetate has a molecular weight of 1047.44 g/mol, XLogP of 12.07, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3,9,15,35-tetratert-butyl-40-(2-ethoxy-2-oxoethoxy)-21,28-dioxo-19,30-dioxa-6,12,32,38-tetrathia-22,27-diazahexacyclo[15.14.7.17,11.133,37.05,31.013,18]tetraconta-1(31),2,4,7,9,11(40),13,15,17,33,35,37(39)-dodecaen-39-yl]oxy]acetate is sourced from PubChem (CID 101407088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).