(2R,5S,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

C53H56N6O5 — CID 158301588

IUPAC(2R,5S,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1CC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)NC1=O
InChIInChI=1S/C53H56N6O5/c1-35(2)43-32-48(60)52(4,5)28-27-37-23-24-38-25-26-44(55-46(38)30-37)36(3)64-51(63)45-22-15-29-59(57-45)50(62)47(56-49(43)61)31-42-33-58(34-54-42)53(39-16-9-6-10-17-39,40-18-11-7-12-19-40)41-20-13-8-14-21-41/h6-14,16-21,23-28,30,33-36,43,45,47,57H,15,22,29,31-32H2,1-5H3,(H,56,61)/b28-27+/t36-,43+,45+,47+/m1/s1
InChIKeyHAAYZUMGKBQKRL-PVPVACMJSA-N
MW857.07 g/mol
LogP8.38
Rot. Bonds7

About (2R,5S,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

(2R,5S,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (PubChem CID 158301588) has the molecular formula C53H56N6O5 and a molecular weight of 857.07 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,5S,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
PubChem CID158301588
Molecular FormulaC53H56N6O5
Molecular Weight857.07 g/mol
Exact Mass856.43
IUPAC Name(2R,5S,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1CC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)NC1=O
InChIInChI=1S/C53H56N6O5/c1-35(2)43-32-48(60)52(4,5)28-27-37-23-24-38-25-26-44(55-46(38)30-37)36(3)64-51(63)45-22-15-29-59(57-45)50(62)47(56-49(43)61)31-42-33-58(34-54-42)53(39-16-9-6-10-17-39,40-18-11-7-12-19-40)41-20-13-8-14-21-41/h6-14,16-21,23-28,30,33-36,43,45,47,57H,15,22,29,31-32H2,1-5H3,(H,56,61)/b28-27+/t36-,43+,45+,47+/m1/s1
InChIKeyHAAYZUMGKBQKRL-PVPVACMJSA-N
XLogP8.38
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.07
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2R,5S,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
The IUPAC name of (2R,5S,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (CID 158301588) is (2R,5S,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.
What is the SMILES notation for (2R,5S,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
The canonical SMILES for (2R,5S,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is CC(C)[C@@H]1CC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)NC1=O.
What is the InChIKey of (2R,5S,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
The InChIKey is HAAYZUMGKBQKRL-PVPVACMJSA-N. The full InChI is InChI=1S/C53H56N6O5/c1-35(2)43-32-48(60)52(4,5)28-27-37-23-24-38-25-26-44(55-46(38)30-37)36(3)64-51(63)45-22-15-29-59(57-45)50(62)47(56-49(43)61)31-42-33-58(34-54-42)53(39-16-9-6-10-17-39,40-18-11-7-12-19-40)41-20-13-8-14-21-41/h6-14,16-21,23-28,30,33-36,43,45,47,57H,15,22,29,31-32H2,1-5H3,(H,56,61)/b28-27+/t36-,43+,45+,47+/m1/s1.
What are the key properties of (2R,5S,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?
(2R,5S,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone has a molecular weight of 857.07 g/mol, XLogP of 8.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,18E)-2,17,17-trimethyl-14-propan-2-yl-11-[(1-tritylimidazol-4-yl)methyl]-3-oxa-9,12,26,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 158301588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).