tert-butyl [(20S,23S,28S,31S)-16,34-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyloxy]-22,25,30,33-tetraoxo-20,23,28,31-tetra(propan-2-yl)-2,15,18,21,24,27,29,32-octazahexacyclo[15.10.6.12,26.14,8.19,13.015,19]hexatriaconta-1(27),4(36),5,7,9,11,13(35),16,18,26(34)-decaen-7-yl] carbonate

C52H70N8O10 — CID 71725326

About tert-butyl [(20S,23S,28S,31S)-16,34-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyloxy]-22,25,30,33-tetraoxo-20,23,28,31-tetra(propan-2-yl)-2,15,18,21,24,27,29,32-octazahexacyclo[15.10.6.12,26.14,8.19,13.015,19]hexatriaconta-1(27),4(36),5,7,9,11,13(35),16,18,26(34)-decaen-7-yl] carbonate

tert-butyl [(20S,23S,28S,31S)-16,34-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyloxy]-22,25,30,33-tetraoxo-20,23,28,31-tetra(propan-2-yl)-2,15,18,21,24,27,29,32-octazahexacyclo[15.10.6.12,26.14,8.19,13.015,19]hexatriaconta-1(27),4(36),5,7,9,11,13(35),16,18,26(34)-decaen-7-yl] carbonate (PubChem CID 71725326) has the molecular formula C52H70N8O10 and a molecular weight of 967.18 g/mol. Its IUPAC name is tert-butyl [(20S,23S,28S,31S)-16,34-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyloxy]-22,25,30,33-tetraoxo-20,23,28,31-tetra(propan-2-yl)-2,15,18,21,24,27,29,32-octazahexacyclo[15.10.6.12,26.14,8.19,13.015,19]hexatriaconta-1(27),4(36),5,7,9,11,13(35),16,18,26(34)-decaen-7-yl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [(20S,23S,28S,31S)-16,34-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyloxy]-22,25,30,33-tetraoxo-20,23,28,31-tetra(propan-2-yl)-2,15,18,21,24,27,29,32-octazahexacyclo[15.10.6.12,26.14,8.19,13.015,19]hexatriaconta-1(27),4(36),5,7,9,11,13(35),16,18,26(34)-decaen-7-yl] carbonate
• PubChem CID: 71725326
• Molecular Formula: C52H70N8O10
• Molecular Weight: 967.18 g/mol
• Exact Mass: 966.52
• IUPAC Name: tert-butyl [(20S,23S,28S,31S)-16,34-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyloxy]-22,25,30,33-tetraoxo-20,23,28,31-tetra(propan-2-yl)-2,15,18,21,24,27,29,32-octazahexacyclo[15.10.6.12,26.14,8.19,13.015,19]hexatriaconta-1(27),4(36),5,7,9,11,13(35),16,18,26(34)-decaen-7-yl] carbonate
• SMILES: Cc1c2nc3n1Cc1ccc(OC(=O)OC(C)(C)C)c(c1)-c1cc(ccc1OC(=O)OC(C)(C)C)Cn1c(nc(c1C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]3C(C)C)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC2=O
• InChI: InChI=1S/C52H70N8O10/c1-25(2)37-43-53-41-29(9)59(43)23-31-17-19-35(67-49(65)69-51(11,12)13)33(21-31)34-22-32(18-20-36(34)68-50(66)70-52(14,15)16)24-60-30(10)42(48(64)57-39(27(5)6)45(61)55-37)54-44(60)38(26(3)4)56-46(62)40(28(7)8)58-47(41)63/h17-22,25-28,37-40H,23-24H2,1-16H3,(H,55,61)(H,56,62)(H,57,64)(H,58,63)/t37-,38-,39-,40-/m0/s1
• InChIKey: FCFQHRBVSZCJFQ-YKKXUYLKSA-N
• XLogP: 8.25
• TPSA: 223.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.18
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(20S,23S,28S,31S)-16,34-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyloxy]-22,25,30,33-tetraoxo-20,23,28,31-tetra(propan-2-yl)-2,15,18,21,24,27,29,32-octazahexacyclo[15.10.6.12,26.14,8.19,13.015,19]hexatriaconta-1(27),4(36),5,7,9,11,13(35),16,18,26(34)-decaen-7-yl] carbonate?

The IUPAC name of tert-butyl [(20S,23S,28S,31S)-16,34-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyloxy]-22,25,30,33-tetraoxo-20,23,28,31-tetra(propan-2-yl)-2,15,18,21,24,27,29,32-octazahexacyclo[15.10.6.12,26.14,8.19,13.015,19]hexatriaconta-1(27),4(36),5,7,9,11,13(35),16,18,26(34)-decaen-7-yl] carbonate (CID 71725326) is tert-butyl [(20S,23S,28S,31S)-16,34-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyloxy]-22,25,30,33-tetraoxo-20,23,28,31-tetra(propan-2-yl)-2,15,18,21,24,27,29,32-octazahexacyclo[15.10.6.12,26.14,8.19,13.015,19]hexatriaconta-1(27),4(36),5,7,9,11,13(35),16,18,26(34)-decaen-7-yl] carbonate.

What is the SMILES notation for tert-butyl [(20S,23S,28S,31S)-16,34-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyloxy]-22,25,30,33-tetraoxo-20,23,28,31-tetra(propan-2-yl)-2,15,18,21,24,27,29,32-octazahexacyclo[15.10.6.12,26.14,8.19,13.015,19]hexatriaconta-1(27),4(36),5,7,9,11,13(35),16,18,26(34)-decaen-7-yl] carbonate?

The canonical SMILES for tert-butyl [(20S,23S,28S,31S)-16,34-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyloxy]-22,25,30,33-tetraoxo-20,23,28,31-tetra(propan-2-yl)-2,15,18,21,24,27,29,32-octazahexacyclo[15.10.6.12,26.14,8.19,13.015,19]hexatriaconta-1(27),4(36),5,7,9,11,13(35),16,18,26(34)-decaen-7-yl] carbonate is Cc1c2nc3n1Cc1ccc(OC(=O)OC(C)(C)C)c(c1)-c1cc(ccc1OC(=O)OC(C)(C)C)Cn1c(nc(c1C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]3C(C)C)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC2=O.

What is the InChIKey of tert-butyl [(20S,23S,28S,31S)-16,34-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyloxy]-22,25,30,33-tetraoxo-20,23,28,31-tetra(propan-2-yl)-2,15,18,21,24,27,29,32-octazahexacyclo[15.10.6.12,26.14,8.19,13.015,19]hexatriaconta-1(27),4(36),5,7,9,11,13(35),16,18,26(34)-decaen-7-yl] carbonate?

The InChIKey is FCFQHRBVSZCJFQ-YKKXUYLKSA-N. The full InChI is InChI=1S/C52H70N8O10/c1-25(2)37-43-53-41-29(9)59(43)23-31-17-19-35(67-49(65)69-51(11,12)13)33(21-31)34-22-32(18-20-36(34)68-50(66)70-52(14,15)16)24-60-30(10)42(48(64)57-39(27(5)6)45(61)55-37)54-44(60)38(26(3)4)56-46(62)40(28(7)8)58-47(41)63/h17-22,25-28,37-40H,23-24H2,1-16H3,(H,55,61)(H,56,62)(H,57,64)(H,58,63)/t37-,38-,39-,40-/m0/s1.

What are the key properties of tert-butyl [(20S,23S,28S,31S)-16,34-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyloxy]-22,25,30,33-tetraoxo-20,23,28,31-tetra(propan-2-yl)-2,15,18,21,24,27,29,32-octazahexacyclo[15.10.6.12,26.14,8.19,13.015,19]hexatriaconta-1(27),4(36),5,7,9,11,13(35),16,18,26(34)-decaen-7-yl] carbonate?

tert-butyl [(20S,23S,28S,31S)-16,34-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyloxy]-22,25,30,33-tetraoxo-20,23,28,31-tetra(propan-2-yl)-2,15,18,21,24,27,29,32-octazahexacyclo[15.10.6.12,26.14,8.19,13.015,19]hexatriaconta-1(27),4(36),5,7,9,11,13(35),16,18,26(34)-decaen-7-yl] carbonate has a molecular weight of 967.18 g/mol, XLogP of 8.25, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [(20S,23S,28S,31S)-16,34-dimethyl-10-[(2-methylpropan-2-yl)oxycarbonyloxy]-22,25,30,33-tetraoxo-20,23,28,31-tetra(propan-2-yl)-2,15,18,21,24,27,29,32-octazahexacyclo[15.10.6.12,26.14,8.19,13.015,19]hexatriaconta-1(27),4(36),5,7,9,11,13(35),16,18,26(34)-decaen-7-yl] carbonate is sourced from PubChem (CID 71725326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).