3,9,15,23',29',34,35',40'-octatert-butyl-38,39,44',45'-tetrahydroxyspiro[19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-24,11'-3,19-dioxa-6,9,13,16-tetrazahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaene]-5',17',21,27-tetrone

C105H138N6O12 — CID 102036450

About 3,9,15,23',29',34,35',40'-octatert-butyl-38,39,44',45'-tetrahydroxyspiro[19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-24,11'-3,19-dioxa-6,9,13,16-tetrazahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaene]-5',17',21,27-tetrone

3,9,15,23',29',34,35',40'-octatert-butyl-38,39,44',45'-tetrahydroxyspiro[19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-24,11'-3,19-dioxa-6,9,13,16-tetrazahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaene]-5',17',21,27-tetrone (PubChem CID 102036450) has the molecular formula C105H138N6O12 and a molecular weight of 1676.29 g/mol. Its IUPAC name is 3,9,15,23',29',34,35',40'-octatert-butyl-38,39,44',45'-tetrahydroxyspiro[19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-24,11'-3,19-dioxa-6,9,13,16-tetrazahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaene]-5',17',21,27-tetrone.

Molecular Properties

• Compound Name: 3,9,15,23',29',34,35',40'-octatert-butyl-38,39,44',45'-tetrahydroxyspiro[19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-24,11'-3,19-dioxa-6,9,13,16-tetrazahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaene]-5',17',21,27-tetrone
• PubChem CID: 102036450
• Molecular Formula: C105H138N6O12
• Molecular Weight: 1676.29 g/mol
• Exact Mass: 1675.04
• IUPAC Name: 3,9,15,23',29',34,35',40'-octatert-butyl-38,39,44',45'-tetrahydroxyspiro[19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-24,11'-3,19-dioxa-6,9,13,16-tetrazahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaene]-5',17',21,27-tetrone
• SMILES: CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc3c1OCC(=O)NCCNCC1(CNCCNC(=O)COc4c(cc(C(C)(C)C)cc4Cc4cc(C(C)(C)C)cc(c4O)C3)C2)CNC(=O)COc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2OCC(=O)NC1)Cc1cc(C(C)(C)C)cc(c1O)C3
• InChI: InChI=1S/C105H138N6O12/c1-97(2,3)77-37-61-29-69-45-81(101(13,14)15)47-71-31-63-39-78(98(4,5)6)40-64(90(63)117)32-72-48-82(102(16,17)18)46-70(30-62(38-77)89(61)116)94(72)121-54-86(113)109-28-26-107-58-105(57-106-25-27-108-85(112)53-120-93(69)71)59-110-87(114)55-122-95-73-33-65-41-79(99(7,8)9)42-66(91(65)118)34-74-50-84(104(22,23)24)52-76(96(74)123-56-88(115)111-60-105)36-68-44-80(100(10,11)12)43-67(92(68)119)35-75(95)51-83(49-73)103(19,20)21/h37-52,106-107,116-119H,25-36,53-60H2,1-24H3,(H,108,112)(H,109,113)(H,110,114)(H,111,115)
• InChIKey: QVJCJGJQHXBTHS-UHFFFAOYSA-N
• XLogP: 17.12
• TPSA: 258.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1676.29
LogP ≤ 5	17.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,9,15,23',29',34,35',40'-octatert-butyl-38,39,44',45'-tetrahydroxyspiro[19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-24,11'-3,19-dioxa-6,9,13,16-tetrazahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaene]-5',17',21,27-tetrone?

The IUPAC name of 3,9,15,23',29',34,35',40'-octatert-butyl-38,39,44',45'-tetrahydroxyspiro[19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-24,11'-3,19-dioxa-6,9,13,16-tetrazahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaene]-5',17',21,27-tetrone (CID 102036450) is 3,9,15,23',29',34,35',40'-octatert-butyl-38,39,44',45'-tetrahydroxyspiro[19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-24,11'-3,19-dioxa-6,9,13,16-tetrazahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaene]-5',17',21,27-tetrone.

What is the SMILES notation for 3,9,15,23',29',34,35',40'-octatert-butyl-38,39,44',45'-tetrahydroxyspiro[19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-24,11'-3,19-dioxa-6,9,13,16-tetrazahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaene]-5',17',21,27-tetrone?

The canonical SMILES for 3,9,15,23',29',34,35',40'-octatert-butyl-38,39,44',45'-tetrahydroxyspiro[19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-24,11'-3,19-dioxa-6,9,13,16-tetrazahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaene]-5',17',21,27-tetrone is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc3c1OCC(=O)NCCNCC1(CNCCNC(=O)COc4c(cc(C(C)(C)C)cc4Cc4cc(C(C)(C)C)cc(c4O)C3)C2)CNC(=O)COc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2OCC(=O)NC1)Cc1cc(C(C)(C)C)cc(c1O)C3.

What is the InChIKey of 3,9,15,23',29',34,35',40'-octatert-butyl-38,39,44',45'-tetrahydroxyspiro[19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-24,11'-3,19-dioxa-6,9,13,16-tetrazahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaene]-5',17',21,27-tetrone?

The InChIKey is QVJCJGJQHXBTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H138N6O12/c1-97(2,3)77-37-61-29-69-45-81(101(13,14)15)47-71-31-63-39-78(98(4,5)6)40-64(90(63)117)32-72-48-82(102(16,17)18)46-70(30-62(38-77)89(61)116)94(72)121-54-86(113)109-28-26-107-58-105(57-106-25-27-108-85(112)53-120-93(69)71)59-110-87(114)55-122-95-73-33-65-41-79(99(7,8)9)42-66(91(65)118)34-74-50-84(104(22,23)24)52-76(96(74)123-56-88(115)111-60-105)36-68-44-80(100(10,11)12)43-67(92(68)119)35-75(95)51-83(49-73)103(19,20)21/h37-52,106-107,116-119H,25-36,53-60H2,1-24H3,(H,108,112)(H,109,113)(H,110,114)(H,111,115).

What are the key properties of 3,9,15,23',29',34,35',40'-octatert-butyl-38,39,44',45'-tetrahydroxyspiro[19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-24,11'-3,19-dioxa-6,9,13,16-tetrazahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaene]-5',17',21,27-tetrone?

3,9,15,23',29',34,35',40'-octatert-butyl-38,39,44',45'-tetrahydroxyspiro[19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-24,11'-3,19-dioxa-6,9,13,16-tetrazahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaene]-5',17',21,27-tetrone has a molecular weight of 1676.29 g/mol, XLogP of 17.12, 0 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3,9,15,23',29',34,35',40'-octatert-butyl-38,39,44',45'-tetrahydroxyspiro[19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-24,11'-3,19-dioxa-6,9,13,16-tetrazahexacyclo[19.15.7.127,31.138,42.02,33.020,25]pentatetraconta-1,20,22,24,27(45),28,30,33,35,38,40,42(44)-dodecaene]-5',17',21,27-tetrone is sourced from PubChem (CID 102036450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).