15-hydroxy-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.2.2.16,10.112,16.02,7]nonacosa-1(25),6,8,10(29),12(28),13,15,23,26-nonaen-17-one

C36H36N2O8 — CID 166623383

IUPAC15-hydroxy-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.2.2.16,10.112,16.02,7]nonacosa-1(25),6,8,10(29),12(28),13,15,23,26-nonaen-17-one
SMILESCOc1cc(CC(=O)N2CCc3cc4ccc3C2c2ccc(cc2)OCCCNC(=O)c2cc(ccc2O)O4)cc(OC)c1OC
InChIInChI=1S/C36H36N2O8/c1-42-31-17-22(18-32(43-2)35(31)44-3)19-33(40)38-15-13-24-20-26-9-11-28(24)34(38)23-5-7-25(8-6-23)45-16-4-14-37-36(41)29-21-27(46-26)10-12-30(29)39/h5-12,17-18,20-21,34,39H,4,13-16,19H2,1-3H3,(H,37,41)
InChIKeyTYMGBGTVCBLDFH-UHFFFAOYSA-N
MW624.69 g/mol
LogP5.44
Rot. Bonds5

About 15-hydroxy-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.2.2.16,10.112,16.02,7]nonacosa-1(25),6,8,10(29),12(28),13,15,23,26-nonaen-17-one

15-hydroxy-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.2.2.16,10.112,16.02,7]nonacosa-1(25),6,8,10(29),12(28),13,15,23,26-nonaen-17-one (PubChem CID 166623383) has the molecular formula C36H36N2O8 and a molecular weight of 624.69 g/mol. Its IUPAC name is 15-hydroxy-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.2.2.16,10.112,16.02,7]nonacosa-1(25),6,8,10(29),12(28),13,15,23,26-nonaen-17-one.

Molecular Properties

Compound Name15-hydroxy-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.2.2.16,10.112,16.02,7]nonacosa-1(25),6,8,10(29),12(28),13,15,23,26-nonaen-17-one
PubChem CID166623383
Molecular FormulaC36H36N2O8
Molecular Weight624.69 g/mol
Exact Mass624.25
IUPAC Name15-hydroxy-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.2.2.16,10.112,16.02,7]nonacosa-1(25),6,8,10(29),12(28),13,15,23,26-nonaen-17-one
SMILESCOc1cc(CC(=O)N2CCc3cc4ccc3C2c2ccc(cc2)OCCCNC(=O)c2cc(ccc2O)O4)cc(OC)c1OC
InChIInChI=1S/C36H36N2O8/c1-42-31-17-22(18-32(43-2)35(31)44-3)19-33(40)38-15-13-24-20-26-9-11-28(24)34(38)23-5-7-25(8-6-23)45-16-4-14-37-36(41)29-21-27(46-26)10-12-30(29)39/h5-12,17-18,20-21,34,39H,4,13-16,19H2,1-3H3,(H,37,41)
InChIKeyTYMGBGTVCBLDFH-UHFFFAOYSA-N
XLogP5.44
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.69
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 15-hydroxy-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.2.2.16,10.112,16.02,7]nonacosa-1(25),6,8,10(29),12(28),13,15,23,26-nonaen-17-one with MolForge

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Related Compounds

3-[2-(2,3-difluorophenyl)acetyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 170512391
15-hydroxy-3-[2-(2-methoxyethoxy)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 131890543
3-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 166615506
15-hydroxy-24-methoxy-3-[(E)-3-phenylprop-2-enoyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 166620645
3-(2-cyclopropylacetyl)-15-hydroxy-9-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6(29),7,9,12(28),13,15,23,25-nonaen-17-one
CID 166624343
3-(2,4-difluoro-3-methoxybenzoyl)-15-hydroxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 169417393
3-(5-aminopentanoyl)-15-fluoro-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one;hydrochloride
CID 171709059
3-(cyclopropanecarbonyl)-15-hydroxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 169411728
3-(2,3-dimethyl-1H-indole-7-carbonyl)-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 166613093
15-fluoro-24-methoxy-3-[3-(2-oxopyrrolidin-1-yl)propanoyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 169412116
3-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 166624008
3-[3-(aminomethyl)benzoyl]-15-hydroxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 131927885

Frequently Asked Questions

What is the IUPAC name of 15-hydroxy-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.2.2.16,10.112,16.02,7]nonacosa-1(25),6,8,10(29),12(28),13,15,23,26-nonaen-17-one?
The IUPAC name of 15-hydroxy-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.2.2.16,10.112,16.02,7]nonacosa-1(25),6,8,10(29),12(28),13,15,23,26-nonaen-17-one (CID 166623383) is 15-hydroxy-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.2.2.16,10.112,16.02,7]nonacosa-1(25),6,8,10(29),12(28),13,15,23,26-nonaen-17-one.
What is the SMILES notation for 15-hydroxy-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.2.2.16,10.112,16.02,7]nonacosa-1(25),6,8,10(29),12(28),13,15,23,26-nonaen-17-one?
The canonical SMILES for 15-hydroxy-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.2.2.16,10.112,16.02,7]nonacosa-1(25),6,8,10(29),12(28),13,15,23,26-nonaen-17-one is COc1cc(CC(=O)N2CCc3cc4ccc3C2c2ccc(cc2)OCCCNC(=O)c2cc(ccc2O)O4)cc(OC)c1OC.
What is the InChIKey of 15-hydroxy-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.2.2.16,10.112,16.02,7]nonacosa-1(25),6,8,10(29),12(28),13,15,23,26-nonaen-17-one?
The InChIKey is TYMGBGTVCBLDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O8/c1-42-31-17-22(18-32(43-2)35(31)44-3)19-33(40)38-15-13-24-20-26-9-11-28(24)34(38)23-5-7-25(8-6-23)45-16-4-14-37-36(41)29-21-27(46-26)10-12-30(29)39/h5-12,17-18,20-21,34,39H,4,13-16,19H2,1-3H3,(H,37,41).
What are the key properties of 15-hydroxy-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.2.2.16,10.112,16.02,7]nonacosa-1(25),6,8,10(29),12(28),13,15,23,26-nonaen-17-one?
15-hydroxy-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.2.2.16,10.112,16.02,7]nonacosa-1(25),6,8,10(29),12(28),13,15,23,26-nonaen-17-one has a molecular weight of 624.69 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-hydroxy-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.2.2.16,10.112,16.02,7]nonacosa-1(25),6,8,10(29),12(28),13,15,23,26-nonaen-17-one is sourced from PubChem (CID 166623383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).