3-[(7-benzyl-23,26,27-trihydroxy-12,13-dimethoxy-2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yn-24-yl)methoxy]-3-oxopropanoic acid

C36H34O13 — CID 162823979

IUPAC3-[(7-benzyl-23,26,27-trihydroxy-12,13-dimethoxy-2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yn-24-yl)methoxy]-3-oxopropanoic acid
SMILESCOc1ccc2c(c1OC)OC1c3cc4c(cc3OC(Cc3ccccc3)C21)OC1OC(COC(=O)CC(=O)O)C(O)(CC#C4)C(O)C1O
InChIInChI=1S/C36H34O13/c1-43-22-11-10-20-29-25(13-18-7-4-3-5-8-18)46-24-15-23-19(14-21(24)31(29)49-32(20)33(22)44-2)9-6-12-36(42)26(17-45-28(39)16-27(37)38)48-35(47-23)30(40)34(36)41/h3-5,7-8,10-11,14-15,25-26,29-31,34-35,40-42H,12-13,16-17H2,1-2H3,(H,37,38)
InChIKeyWEJJGFPPHFUOPS-UHFFFAOYSA-N
MW674.66 g/mol
LogP2.25
Rot. Bonds8

About 3-[(7-benzyl-23,26,27-trihydroxy-12,13-dimethoxy-2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yn-24-yl)methoxy]-3-oxopropanoic acid

3-[(7-benzyl-23,26,27-trihydroxy-12,13-dimethoxy-2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yn-24-yl)methoxy]-3-oxopropanoic acid (PubChem CID 162823979) has the molecular formula C36H34O13 and a molecular weight of 674.66 g/mol. Its IUPAC name is 3-[(7-benzyl-23,26,27-trihydroxy-12,13-dimethoxy-2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yn-24-yl)methoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(7-benzyl-23,26,27-trihydroxy-12,13-dimethoxy-2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yn-24-yl)methoxy]-3-oxopropanoic acid
PubChem CID162823979
Molecular FormulaC36H34O13
Molecular Weight674.66 g/mol
Exact Mass674.20
IUPAC Name3-[(7-benzyl-23,26,27-trihydroxy-12,13-dimethoxy-2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yn-24-yl)methoxy]-3-oxopropanoic acid
SMILESCOc1ccc2c(c1OC)OC1c3cc4c(cc3OC(Cc3ccccc3)C21)OC1OC(COC(=O)CC(=O)O)C(O)(CC#C4)C(O)C1O
InChIInChI=1S/C36H34O13/c1-43-22-11-10-20-29-25(13-18-7-4-3-5-8-18)46-24-15-23-19(14-21(24)31(29)49-32(20)33(22)44-2)9-6-12-36(42)26(17-45-28(39)16-27(37)38)48-35(47-23)30(40)34(36)41/h3-5,7-8,10-11,14-15,25-26,29-31,34-35,40-42H,12-13,16-17H2,1-2H3,(H,37,38)
InChIKeyWEJJGFPPHFUOPS-UHFFFAOYSA-N
XLogP2.25
TPSA179.67 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.66
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[(7-benzyl-23,26,27-trihydroxy-12,13-dimethoxy-2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yn-24-yl)methoxy]-3-oxopropanoic acid with MolForge

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Related Compounds

3-oxo-3-[[(1R,8R,16S,23S,24R,26R,27R)-23,26,27-trihydroxy-12,13-dimethoxy-2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yn-24-yl]methoxy]propanoic acid
CID 163053283
3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxyspiro[2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yne-7,1'-cyclopentane]-24-yl)methoxy]propanoic acid
CID 163042087
3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxy-4'-oxospiro[2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yne-7,1'-cyclohexane]-24-yl)methoxy]propanoic acid
CID 163098515
3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R)-8,9,10-trihydroxy-19,20-dimethoxy-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaen-7-yl]ethoxy]-3-oxopropanoic acid
CID 162931538
3-[(1R)-2,2-diamino-1-[(3R,11R,12S,18S,20S,21S,22S,23R,25R,28R)-12-benzyl-21,22,23-trihydroxy-6-(2-hydroxyethoxy)-7-methoxy-28-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-4,13,17,19-tetraoxaheptacyclo[14.12.1.02,14.03,11.05,10.018,23.025,29]nonacosa-1,5(10),6,8,14,16(29)-hexaen-20-yl]ethoxy]-3-oxopropanoic acid
CID 162836008
3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid
CID 162963161
3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R,25R)-25-benzyl-8,9,10-trihydroxy-19-(2-hydroxyethoxy)-20-methoxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene-11,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid
CID 162829138
3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6R,6aR,11aR)-6-benzyl-1-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid
CID 163157287
3-[(2R,3S,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-19'-(2-hydroxyethoxy)-20'-methoxy-14'-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid
CID 163163811
3-[2-amino-25'-benzyl-8',9',10'-trihydroxy-19'-(2-hydroxyethoxy)-20'-methoxy-14'-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid
CID 163163809
3-[[6-[[9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 163178950
3-[(1R)-1-[(2S,3S,4S,5R,6R)-6-[(6aS,11aS)-9,10-dimethoxyspiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid
CID 162870616

Frequently Asked Questions

What is the IUPAC name of 3-[(7-benzyl-23,26,27-trihydroxy-12,13-dimethoxy-2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yn-24-yl)methoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[(7-benzyl-23,26,27-trihydroxy-12,13-dimethoxy-2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yn-24-yl)methoxy]-3-oxopropanoic acid (CID 162823979) is 3-[(7-benzyl-23,26,27-trihydroxy-12,13-dimethoxy-2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yn-24-yl)methoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(7-benzyl-23,26,27-trihydroxy-12,13-dimethoxy-2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yn-24-yl)methoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[(7-benzyl-23,26,27-trihydroxy-12,13-dimethoxy-2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yn-24-yl)methoxy]-3-oxopropanoic acid is COc1ccc2c(c1OC)OC1c3cc4c(cc3OC(Cc3ccccc3)C21)OC1OC(COC(=O)CC(=O)O)C(O)(CC#C4)C(O)C1O.
What is the InChIKey of 3-[(7-benzyl-23,26,27-trihydroxy-12,13-dimethoxy-2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yn-24-yl)methoxy]-3-oxopropanoic acid?
The InChIKey is WEJJGFPPHFUOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34O13/c1-43-22-11-10-20-29-25(13-18-7-4-3-5-8-18)46-24-15-23-19(14-21(24)31(29)49-32(20)33(22)44-2)9-6-12-36(42)26(17-45-28(39)16-27(37)38)48-35(47-23)30(40)34(36)41/h3-5,7-8,10-11,14-15,25-26,29-31,34-35,40-42H,12-13,16-17H2,1-2H3,(H,37,38).
What are the key properties of 3-[(7-benzyl-23,26,27-trihydroxy-12,13-dimethoxy-2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yn-24-yl)methoxy]-3-oxopropanoic acid?
3-[(7-benzyl-23,26,27-trihydroxy-12,13-dimethoxy-2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yn-24-yl)methoxy]-3-oxopropanoic acid has a molecular weight of 674.66 g/mol, XLogP of 2.25, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-benzyl-23,26,27-trihydroxy-12,13-dimethoxy-2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yn-24-yl)methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162823979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).