ditert-butyl 2-[3-[(21S,22S)-11,16-diethyl-19-formyl-11,12-dihydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate

C46H61N5O8 — CID 10747972

About ditert-butyl 2-[3-[(21S,22S)-11,16-diethyl-19-formyl-11,12-dihydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate

ditert-butyl 2-[3-[(21S,22S)-11,16-diethyl-19-formyl-11,12-dihydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate (PubChem CID 10747972) has the molecular formula C46H61N5O8 and a molecular weight of 812.02 g/mol. Its IUPAC name is ditert-butyl 2-[3-[(21S,22S)-11,16-diethyl-19-formyl-11,12-dihydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[3-[(21S,22S)-11,16-diethyl-19-formyl-11,12-dihydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate
• PubChem CID: 10747972
• Molecular Formula: C46H61N5O8
• Molecular Weight: 812.02 g/mol
• Exact Mass: 811.45
• IUPAC Name: ditert-butyl 2-[3-[(21S,22S)-11,16-diethyl-19-formyl-11,12-dihydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate
• SMILES: CCc1c(C)c2[nH]c1cc1nc(cc3[nH]c4c(c5nc(c2C=O)[C@@H](C)[C@@H]5CCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCc4c3C)C(O)(CC)C1(C)O
• InChI: InChI=1S/C46H61N5O8/c1-13-26-24(4)38-30(22-52)39-25(5)28(17-18-36(53)47-33(42(55)59-44(9,10)11)21-37(54)58-43(6,7)8)41(51-39)29-16-15-27-23(3)31(48-40(27)29)19-35-46(57,14-2)45(12,56)34(50-35)20-32(26)49-38/h19-20,22,25,28,33,48-49,56-57H,13-18,21H2,1-12H3,(H,47,53)/b31-19-,32-20-,34-20-,35-19-,38-30-,39-30-,41-29-/t25-,28-,33?,45?,46?/m0/s1
• InChIKey: QROKVASUNAVXHU-KSZKUUGISA-N
• XLogP: 7.14
• TPSA: 196.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.02
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[3-[(21S,22S)-11,16-diethyl-19-formyl-11,12-dihydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate?

The IUPAC name of ditert-butyl 2-[3-[(21S,22S)-11,16-diethyl-19-formyl-11,12-dihydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate (CID 10747972) is ditert-butyl 2-[3-[(21S,22S)-11,16-diethyl-19-formyl-11,12-dihydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate.

What is the SMILES notation for ditert-butyl 2-[3-[(21S,22S)-11,16-diethyl-19-formyl-11,12-dihydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate?

The canonical SMILES for ditert-butyl 2-[3-[(21S,22S)-11,16-diethyl-19-formyl-11,12-dihydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate is CCc1c(C)c2[nH]c1cc1nc(cc3[nH]c4c(c5nc(c2C=O)[C@@H](C)[C@@H]5CCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCc4c3C)C(O)(CC)C1(C)O.

What is the InChIKey of ditert-butyl 2-[3-[(21S,22S)-11,16-diethyl-19-formyl-11,12-dihydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate?

The InChIKey is QROKVASUNAVXHU-KSZKUUGISA-N. The full InChI is InChI=1S/C46H61N5O8/c1-13-26-24(4)38-30(22-52)39-25(5)28(17-18-36(53)47-33(42(55)59-44(9,10)11)21-37(54)58-43(6,7)8)41(51-39)29-16-15-27-23(3)31(48-40(27)29)19-35-46(57,14-2)45(12,56)34(50-35)20-32(26)49-38/h19-20,22,25,28,33,48-49,56-57H,13-18,21H2,1-12H3,(H,47,53)/b31-19-,32-20-,34-20-,35-19-,38-30-,39-30-,41-29-/t25-,28-,33?,45?,46?/m0/s1.

What are the key properties of ditert-butyl 2-[3-[(21S,22S)-11,16-diethyl-19-formyl-11,12-dihydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate?

ditert-butyl 2-[3-[(21S,22S)-11,16-diethyl-19-formyl-11,12-dihydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate has a molecular weight of 812.02 g/mol, XLogP of 7.14, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[3-[(21S,22S)-11,16-diethyl-19-formyl-11,12-dihydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate is sourced from PubChem (CID 10747972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).