6-[2-(12,26-dihydroxy-19-methyl-2,10,13,15,23,25-hexaoxo-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl)ethyl]-12,26-dihydroxy-4,19-dimethyl-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone

C49H64N16O16 — CID 122450487

IUPAC6-[2-(12,26-dihydroxy-19-methyl-2,10,13,15,23,25-hexaoxo-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl)ethyl]-12,26-dihydroxy-4,19-dimethyl-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone
SMILESCC1CN(CCN2CCNC(=O)c3ccc(c(=O)n3O)C(=O)NCCN(C)CCNC(=O)c3ccc(n(O)c3=O)C(=O)NCC2)CCNC(=O)c2ccc(c(=O)n2O)C(=O)NCCN(C)CCNC(=O)c2ccc(n(O)c2=O)C(=O)N1
InChIInChI=1S/C49H64N16O16/c1-29-28-61(25-18-56-44(72)36-10-6-32(48(76)64(36)80)40(68)52-14-21-59(3)22-15-53-41(69)33-7-11-37(45(73)57-29)65(81)49(33)77)27-26-60-23-16-54-42(70)34-8-4-30(46(74)62(34)78)38(66)50-12-19-58(2)20-13-51-39(67)31-5-9-35(63(79)47(31)75)43(71)55-17-24-60/h4-11,29,78-81H,12-28H2,1-3H3,(H,50,66)(H,51,67)(H,52,68)(H,53,69)(H,54,70)(H,55,71)(H,56,72)(H,57,73)
InChIKeyWFLUPIWRBPFDOB-UHFFFAOYSA-N
MW1133.15 g/mol
LogP-5.90
Rot. Bonds3

About 6-[2-(12,26-dihydroxy-19-methyl-2,10,13,15,23,25-hexaoxo-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl)ethyl]-12,26-dihydroxy-4,19-dimethyl-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone

6-[2-(12,26-dihydroxy-19-methyl-2,10,13,15,23,25-hexaoxo-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl)ethyl]-12,26-dihydroxy-4,19-dimethyl-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone (PubChem CID 122450487) has the molecular formula C49H64N16O16 and a molecular weight of 1133.15 g/mol. Its IUPAC name is 6-[2-(12,26-dihydroxy-19-methyl-2,10,13,15,23,25-hexaoxo-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl)ethyl]-12,26-dihydroxy-4,19-dimethyl-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone.

Molecular Properties

Compound Name6-[2-(12,26-dihydroxy-19-methyl-2,10,13,15,23,25-hexaoxo-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl)ethyl]-12,26-dihydroxy-4,19-dimethyl-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone
PubChem CID122450487
Molecular FormulaC49H64N16O16
Molecular Weight1133.15 g/mol
Exact Mass1132.47
IUPAC Name6-[2-(12,26-dihydroxy-19-methyl-2,10,13,15,23,25-hexaoxo-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl)ethyl]-12,26-dihydroxy-4,19-dimethyl-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone
SMILESCC1CN(CCN2CCNC(=O)c3ccc(c(=O)n3O)C(=O)NCCN(C)CCNC(=O)c3ccc(n(O)c3=O)C(=O)NCC2)CCNC(=O)c2ccc(c(=O)n2O)C(=O)NCCN(C)CCNC(=O)c2ccc(n(O)c2=O)C(=O)N1
InChIInChI=1S/C49H64N16O16/c1-29-28-61(25-18-56-44(72)36-10-6-32(48(76)64(36)80)40(68)52-14-21-59(3)22-15-53-41(69)33-7-11-37(45(73)57-29)65(81)49(33)77)27-26-60-23-16-54-42(70)34-8-4-30(46(74)62(34)78)38(66)50-12-19-58(2)20-13-51-39(67)31-5-9-35(63(79)47(31)75)43(71)55-17-24-60/h4-11,29,78-81H,12-28H2,1-3H3,(H,50,66)(H,51,67)(H,52,68)(H,53,69)(H,54,70)(H,55,71)(H,56,72)(H,57,73)
InChIKeyWFLUPIWRBPFDOB-UHFFFAOYSA-N
XLogP-5.90
TPSA414.68 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds3
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.15
LogP ≤ 5-5.90
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 6-[2-(12,26-dihydroxy-19-methyl-2,10,13,15,23,25-hexaoxo-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl)ethyl]-12,26-dihydroxy-4,19-dimethyl-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(12,26-dihydroxy-19-methyl-2,10,13,15,23,25-hexaoxo-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl)ethyl]-12,26-dihydroxy-4,19-dimethyl-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone?
The IUPAC name of 6-[2-(12,26-dihydroxy-19-methyl-2,10,13,15,23,25-hexaoxo-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl)ethyl]-12,26-dihydroxy-4,19-dimethyl-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone (CID 122450487) is 6-[2-(12,26-dihydroxy-19-methyl-2,10,13,15,23,25-hexaoxo-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl)ethyl]-12,26-dihydroxy-4,19-dimethyl-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone.
What is the SMILES notation for 6-[2-(12,26-dihydroxy-19-methyl-2,10,13,15,23,25-hexaoxo-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl)ethyl]-12,26-dihydroxy-4,19-dimethyl-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone?
The canonical SMILES for 6-[2-(12,26-dihydroxy-19-methyl-2,10,13,15,23,25-hexaoxo-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl)ethyl]-12,26-dihydroxy-4,19-dimethyl-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone is CC1CN(CCN2CCNC(=O)c3ccc(c(=O)n3O)C(=O)NCCN(C)CCNC(=O)c3ccc(n(O)c3=O)C(=O)NCC2)CCNC(=O)c2ccc(c(=O)n2O)C(=O)NCCN(C)CCNC(=O)c2ccc(n(O)c2=O)C(=O)N1.
What is the InChIKey of 6-[2-(12,26-dihydroxy-19-methyl-2,10,13,15,23,25-hexaoxo-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl)ethyl]-12,26-dihydroxy-4,19-dimethyl-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone?
The InChIKey is WFLUPIWRBPFDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H64N16O16/c1-29-28-61(25-18-56-44(72)36-10-6-32(48(76)64(36)80)40(68)52-14-21-59(3)22-15-53-41(69)33-7-11-37(45(73)57-29)65(81)49(33)77)27-26-60-23-16-54-42(70)34-8-4-30(46(74)62(34)78)38(66)50-12-19-58(2)20-13-51-39(67)31-5-9-35(63(79)47(31)75)43(71)55-17-24-60/h4-11,29,78-81H,12-28H2,1-3H3,(H,50,66)(H,51,67)(H,52,68)(H,53,69)(H,54,70)(H,55,71)(H,56,72)(H,57,73).
What are the key properties of 6-[2-(12,26-dihydroxy-19-methyl-2,10,13,15,23,25-hexaoxo-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl)ethyl]-12,26-dihydroxy-4,19-dimethyl-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone?
6-[2-(12,26-dihydroxy-19-methyl-2,10,13,15,23,25-hexaoxo-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl)ethyl]-12,26-dihydroxy-4,19-dimethyl-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone has a molecular weight of 1133.15 g/mol, XLogP of -5.90, 3 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(12,26-dihydroxy-19-methyl-2,10,13,15,23,25-hexaoxo-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl)ethyl]-12,26-dihydroxy-4,19-dimethyl-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone is sourced from PubChem (CID 122450487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).