(15S,20R)-57,58-dihydroxy-35,45,53,55-tetrapropoxy-7,28-dioxa-4,14,21,31-tetrazanonacyclo[32.11.7.13,44.18,12.123,27.132,36.138,42.147,51.015,20]octapentaconta-1,3(54),8,10,12(58),13,21,23(57),24,26,32(56),33,35,38,40,42(55),44,47(53),48,50-icosaene-5,30-dione;dioxouranium

C64H72N4O12U — CID 135535858

IUPAC(15S,20R)-57,58-dihydroxy-35,45,53,55-tetrapropoxy-7,28-dioxa-4,14,21,31-tetrazanonacyclo[32.11.7.13,44.18,12.123,27.132,36.138,42.147,51.015,20]octapentaconta-1,3(54),8,10,12(58),13,21,23(57),24,26,32(56),33,35,38,40,42(55),44,47(53),48,50-icosaene-5,30-dione;dioxouranium
SMILESCCCOc1c2cccc1Cc1cc3cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(cc(c1OCCC)C2)NC(=O)COc1cccc(c1O)/C=N/[C@H]1CCCC[C@H]1/N=C/c1cccc(c1O)OCC(=O)N3.O=[U]=O
InChIInChI=1S/C64H72N4O10.2O.U/c1-5-25-73-61-41-15-11-16-42(61)30-48-34-52-36-50(64(48)76-28-8-4)32-44-18-12-17-43(62(44)74-26-6-2)31-49-35-51(33-47(29-41)63(49)75-27-7-3)67-57(69)39-77-55-23-13-19-45(59(55)71)37-65-53-21-9-10-22-54(53)66-38-46-20-14-24-56(60(46)72)78-40-58(70)68-52;;;/h11-20,23-24,33-38,53-54,71-72H,5-10,21-22,25-32,39-40H2,1-4H3,(H,67,69)(H,68,70);;;/b65-37+,66-38+;;;/t53-,54+;;;
InChIKeyOZIBLKFQRJTTGN-NRDRORNDSA-N
MW1327.32 g/mol
LogP11.89
Rot. Bonds12

About (15S,20R)-57,58-dihydroxy-35,45,53,55-tetrapropoxy-7,28-dioxa-4,14,21,31-tetrazanonacyclo[32.11.7.13,44.18,12.123,27.132,36.138,42.147,51.015,20]octapentaconta-1,3(54),8,10,12(58),13,21,23(57),24,26,32(56),33,35,38,40,42(55),44,47(53),48,50-icosaene-5,30-dione;dioxouranium

(15S,20R)-57,58-dihydroxy-35,45,53,55-tetrapropoxy-7,28-dioxa-4,14,21,31-tetrazanonacyclo[32.11.7.13,44.18,12.123,27.132,36.138,42.147,51.015,20]octapentaconta-1,3(54),8,10,12(58),13,21,23(57),24,26,32(56),33,35,38,40,42(55),44,47(53),48,50-icosaene-5,30-dione;dioxouranium (PubChem CID 135535858) has the molecular formula C64H72N4O12U and a molecular weight of 1327.32 g/mol. Its IUPAC name is (15S,20R)-57,58-dihydroxy-35,45,53,55-tetrapropoxy-7,28-dioxa-4,14,21,31-tetrazanonacyclo[32.11.7.13,44.18,12.123,27.132,36.138,42.147,51.015,20]octapentaconta-1,3(54),8,10,12(58),13,21,23(57),24,26,32(56),33,35,38,40,42(55),44,47(53),48,50-icosaene-5,30-dione;dioxouranium.

Molecular Properties

Compound Name(15S,20R)-57,58-dihydroxy-35,45,53,55-tetrapropoxy-7,28-dioxa-4,14,21,31-tetrazanonacyclo[32.11.7.13,44.18,12.123,27.132,36.138,42.147,51.015,20]octapentaconta-1,3(54),8,10,12(58),13,21,23(57),24,26,32(56),33,35,38,40,42(55),44,47(53),48,50-icosaene-5,30-dione;dioxouranium
PubChem CID135535858
Molecular FormulaC64H72N4O12U
Molecular Weight1327.32 g/mol
Exact Mass1326.57
IUPAC Name(15S,20R)-57,58-dihydroxy-35,45,53,55-tetrapropoxy-7,28-dioxa-4,14,21,31-tetrazanonacyclo[32.11.7.13,44.18,12.123,27.132,36.138,42.147,51.015,20]octapentaconta-1,3(54),8,10,12(58),13,21,23(57),24,26,32(56),33,35,38,40,42(55),44,47(53),48,50-icosaene-5,30-dione;dioxouranium
SMILESCCCOc1c2cccc1Cc1cc3cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(cc(c1OCCC)C2)NC(=O)COc1cccc(c1O)/C=N/[C@H]1CCCC[C@H]1/N=C/c1cccc(c1O)OCC(=O)N3.O=[U]=O
InChIInChI=1S/C64H72N4O10.2O.U/c1-5-25-73-61-41-15-11-16-42(61)30-48-34-52-36-50(64(48)76-28-8-4)32-44-18-12-17-43(62(44)74-26-6-2)31-49-35-51(33-47(29-41)63(49)75-27-7-3)67-57(69)39-77-55-23-13-19-45(59(55)71)37-65-53-21-9-10-22-54(53)66-38-46-20-14-24-56(60(46)72)78-40-58(70)68-52;;;/h11-20,23-24,33-38,53-54,71-72H,5-10,21-22,25-32,39-40H2,1-4H3,(H,67,69)(H,68,70);;;/b65-37+,66-38+;;;/t53-,54+;;;
InChIKeyOZIBLKFQRJTTGN-NRDRORNDSA-N
XLogP11.89
TPSA212.90 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001327.32
LogP ≤ 511.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (15S,20R)-57,58-dihydroxy-35,45,53,55-tetrapropoxy-7,28-dioxa-4,14,21,31-tetrazanonacyclo[32.11.7.13,44.18,12.123,27.132,36.138,42.147,51.015,20]octapentaconta-1,3(54),8,10,12(58),13,21,23(57),24,26,32(56),33,35,38,40,42(55),44,47(53),48,50-icosaene-5,30-dione;dioxouranium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S,20R)-57,58-dihydroxy-35,45,53,55-tetrapropoxy-7,28-dioxa-4,14,21,31-tetrazanonacyclo[32.11.7.13,44.18,12.123,27.132,36.138,42.147,51.015,20]octapentaconta-1,3(54),8,10,12(58),13,21,23(57),24,26,32(56),33,35,38,40,42(55),44,47(53),48,50-icosaene-5,30-dione;dioxouranium?
The IUPAC name of (15S,20R)-57,58-dihydroxy-35,45,53,55-tetrapropoxy-7,28-dioxa-4,14,21,31-tetrazanonacyclo[32.11.7.13,44.18,12.123,27.132,36.138,42.147,51.015,20]octapentaconta-1,3(54),8,10,12(58),13,21,23(57),24,26,32(56),33,35,38,40,42(55),44,47(53),48,50-icosaene-5,30-dione;dioxouranium (CID 135535858) is (15S,20R)-57,58-dihydroxy-35,45,53,55-tetrapropoxy-7,28-dioxa-4,14,21,31-tetrazanonacyclo[32.11.7.13,44.18,12.123,27.132,36.138,42.147,51.015,20]octapentaconta-1,3(54),8,10,12(58),13,21,23(57),24,26,32(56),33,35,38,40,42(55),44,47(53),48,50-icosaene-5,30-dione;dioxouranium.
What is the SMILES notation for (15S,20R)-57,58-dihydroxy-35,45,53,55-tetrapropoxy-7,28-dioxa-4,14,21,31-tetrazanonacyclo[32.11.7.13,44.18,12.123,27.132,36.138,42.147,51.015,20]octapentaconta-1,3(54),8,10,12(58),13,21,23(57),24,26,32(56),33,35,38,40,42(55),44,47(53),48,50-icosaene-5,30-dione;dioxouranium?
The canonical SMILES for (15S,20R)-57,58-dihydroxy-35,45,53,55-tetrapropoxy-7,28-dioxa-4,14,21,31-tetrazanonacyclo[32.11.7.13,44.18,12.123,27.132,36.138,42.147,51.015,20]octapentaconta-1,3(54),8,10,12(58),13,21,23(57),24,26,32(56),33,35,38,40,42(55),44,47(53),48,50-icosaene-5,30-dione;dioxouranium is CCCOc1c2cccc1Cc1cc3cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(cc(c1OCCC)C2)NC(=O)COc1cccc(c1O)/C=N/[C@H]1CCCC[C@H]1/N=C/c1cccc(c1O)OCC(=O)N3.O=[U]=O.
What is the InChIKey of (15S,20R)-57,58-dihydroxy-35,45,53,55-tetrapropoxy-7,28-dioxa-4,14,21,31-tetrazanonacyclo[32.11.7.13,44.18,12.123,27.132,36.138,42.147,51.015,20]octapentaconta-1,3(54),8,10,12(58),13,21,23(57),24,26,32(56),33,35,38,40,42(55),44,47(53),48,50-icosaene-5,30-dione;dioxouranium?
The InChIKey is OZIBLKFQRJTTGN-NRDRORNDSA-N. The full InChI is InChI=1S/C64H72N4O10.2O.U/c1-5-25-73-61-41-15-11-16-42(61)30-48-34-52-36-50(64(48)76-28-8-4)32-44-18-12-17-43(62(44)74-26-6-2)31-49-35-51(33-47(29-41)63(49)75-27-7-3)67-57(69)39-77-55-23-13-19-45(59(55)71)37-65-53-21-9-10-22-54(53)66-38-46-20-14-24-56(60(46)72)78-40-58(70)68-52;;;/h11-20,23-24,33-38,53-54,71-72H,5-10,21-22,25-32,39-40H2,1-4H3,(H,67,69)(H,68,70);;;/b65-37+,66-38+;;;/t53-,54+;;;.
What are the key properties of (15S,20R)-57,58-dihydroxy-35,45,53,55-tetrapropoxy-7,28-dioxa-4,14,21,31-tetrazanonacyclo[32.11.7.13,44.18,12.123,27.132,36.138,42.147,51.015,20]octapentaconta-1,3(54),8,10,12(58),13,21,23(57),24,26,32(56),33,35,38,40,42(55),44,47(53),48,50-icosaene-5,30-dione;dioxouranium?
(15S,20R)-57,58-dihydroxy-35,45,53,55-tetrapropoxy-7,28-dioxa-4,14,21,31-tetrazanonacyclo[32.11.7.13,44.18,12.123,27.132,36.138,42.147,51.015,20]octapentaconta-1,3(54),8,10,12(58),13,21,23(57),24,26,32(56),33,35,38,40,42(55),44,47(53),48,50-icosaene-5,30-dione;dioxouranium has a molecular weight of 1327.32 g/mol, XLogP of 11.89, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,20R)-57,58-dihydroxy-35,45,53,55-tetrapropoxy-7,28-dioxa-4,14,21,31-tetrazanonacyclo[32.11.7.13,44.18,12.123,27.132,36.138,42.147,51.015,20]octapentaconta-1,3(54),8,10,12(58),13,21,23(57),24,26,32(56),33,35,38,40,42(55),44,47(53),48,50-icosaene-5,30-dione;dioxouranium is sourced from PubChem (CID 135535858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).