3-[[(2R,2'R,3'S,4'S,6'R,13S,19R,22S)-6'-(2-aminoethoxy)-3',4'-dihydroxy-19-(3-hydroxyphenyl)spiro[3,7,9,15,23,24-hexaoxahexacyclo[14.10.0.02,13.04,12.06,10.018,25]hexacosa-1(16),4,6(10),11,17,25-hexaene-22,5'-oxane]-2'-yl]methoxy]-3-oxopropanoic acid

C36H37NO15 — CID 162805086

IUPAC3-[[(2R,2'R,3'S,4'S,6'R,13S,19R,22S)-6'-(2-aminoethoxy)-3',4'-dihydroxy-19-(3-hydroxyphenyl)spiro[3,7,9,15,23,24-hexaoxahexacyclo[14.10.0.02,13.04,12.06,10.018,25]hexacosa-1(16),4,6(10),11,17,25-hexaene-22,5'-oxane]-2'-yl]methoxy]-3-oxopropanoic acid
SMILESNCCO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@@]12CC[C@H](c1cccc(O)c1)c1cc3c(cc1OO2)[C@@H]1Oc2cc4c(cc2[C@H]1CO3)OCO4
InChIInChI=1S/C36H37NO15/c37-6-7-44-35-36(34(43)32(42)29(50-35)15-46-31(41)13-30(39)40)5-4-19(17-2-1-3-18(38)8-17)20-9-24-22(11-26(20)51-52-36)33-23(14-45-24)21-10-27-28(48-16-47-27)12-25(21)49-33/h1-3,8-12,19,23,29,32-35,38,42-43H,4-7,13-16,37H2,(H,39,40)/t19-,23-,29-,32-,33+,34+,35-,36+/m1/s1
InChIKeySQWSSLZMFFSIFO-PKXXRLDUSA-N
MW723.68 g/mol
LogP2.15
Rot. Bonds8

About 3-[[(2R,2'R,3'S,4'S,6'R,13S,19R,22S)-6'-(2-aminoethoxy)-3',4'-dihydroxy-19-(3-hydroxyphenyl)spiro[3,7,9,15,23,24-hexaoxahexacyclo[14.10.0.02,13.04,12.06,10.018,25]hexacosa-1(16),4,6(10),11,17,25-hexaene-22,5'-oxane]-2'-yl]methoxy]-3-oxopropanoic acid

3-[[(2R,2'R,3'S,4'S,6'R,13S,19R,22S)-6'-(2-aminoethoxy)-3',4'-dihydroxy-19-(3-hydroxyphenyl)spiro[3,7,9,15,23,24-hexaoxahexacyclo[14.10.0.02,13.04,12.06,10.018,25]hexacosa-1(16),4,6(10),11,17,25-hexaene-22,5'-oxane]-2'-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162805086) has the molecular formula C36H37NO15 and a molecular weight of 723.68 g/mol. Its IUPAC name is 3-[[(2R,2'R,3'S,4'S,6'R,13S,19R,22S)-6'-(2-aminoethoxy)-3',4'-dihydroxy-19-(3-hydroxyphenyl)spiro[3,7,9,15,23,24-hexaoxahexacyclo[14.10.0.02,13.04,12.06,10.018,25]hexacosa-1(16),4,6(10),11,17,25-hexaene-22,5'-oxane]-2'-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(2R,2'R,3'S,4'S,6'R,13S,19R,22S)-6'-(2-aminoethoxy)-3',4'-dihydroxy-19-(3-hydroxyphenyl)spiro[3,7,9,15,23,24-hexaoxahexacyclo[14.10.0.02,13.04,12.06,10.018,25]hexacosa-1(16),4,6(10),11,17,25-hexaene-22,5'-oxane]-2'-yl]methoxy]-3-oxopropanoic acid
PubChem CID162805086
Molecular FormulaC36H37NO15
Molecular Weight723.68 g/mol
Exact Mass723.22
IUPAC Name3-[[(2R,2'R,3'S,4'S,6'R,13S,19R,22S)-6'-(2-aminoethoxy)-3',4'-dihydroxy-19-(3-hydroxyphenyl)spiro[3,7,9,15,23,24-hexaoxahexacyclo[14.10.0.02,13.04,12.06,10.018,25]hexacosa-1(16),4,6(10),11,17,25-hexaene-22,5'-oxane]-2'-yl]methoxy]-3-oxopropanoic acid
SMILESNCCO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@@]12CC[C@H](c1cccc(O)c1)c1cc3c(cc1OO2)[C@@H]1Oc2cc4c(cc2[C@H]1CO3)OCO4
InChIInChI=1S/C36H37NO15/c37-6-7-44-35-36(34(43)32(42)29(50-35)15-46-31(41)13-30(39)40)5-4-19(17-2-1-3-18(38)8-17)20-9-24-22(11-26(20)51-52-36)33-23(14-45-24)21-10-27-28(48-16-47-27)12-25(21)49-33/h1-3,8-12,19,23,29,32-35,38,42-43H,4-7,13-16,37H2,(H,39,40)/t19-,23-,29-,32-,33+,34+,35-,36+/m1/s1
InChIKeySQWSSLZMFFSIFO-PKXXRLDUSA-N
XLogP2.15
TPSA224.15 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.68
LogP ≤ 52.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-[[(2R,2'R,3'S,4'S,6'R,13S,19R,22S)-6'-(2-aminoethoxy)-3',4'-dihydroxy-19-(3-hydroxyphenyl)spiro[3,7,9,15,23,24-hexaoxahexacyclo[14.10.0.02,13.04,12.06,10.018,25]hexacosa-1(16),4,6(10),11,17,25-hexaene-22,5'-oxane]-2'-yl]methoxy]-3-oxopropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,2'R,3'S,4'S,6'R,13S,19R,22S)-6'-(2-aminoethoxy)-3',4'-dihydroxy-19-(3-hydroxyphenyl)spiro[3,7,9,15,23,24-hexaoxahexacyclo[14.10.0.02,13.04,12.06,10.018,25]hexacosa-1(16),4,6(10),11,17,25-hexaene-22,5'-oxane]-2'-yl]methoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[(2R,2'R,3'S,4'S,6'R,13S,19R,22S)-6'-(2-aminoethoxy)-3',4'-dihydroxy-19-(3-hydroxyphenyl)spiro[3,7,9,15,23,24-hexaoxahexacyclo[14.10.0.02,13.04,12.06,10.018,25]hexacosa-1(16),4,6(10),11,17,25-hexaene-22,5'-oxane]-2'-yl]methoxy]-3-oxopropanoic acid (CID 162805086) is 3-[[(2R,2'R,3'S,4'S,6'R,13S,19R,22S)-6'-(2-aminoethoxy)-3',4'-dihydroxy-19-(3-hydroxyphenyl)spiro[3,7,9,15,23,24-hexaoxahexacyclo[14.10.0.02,13.04,12.06,10.018,25]hexacosa-1(16),4,6(10),11,17,25-hexaene-22,5'-oxane]-2'-yl]methoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(2R,2'R,3'S,4'S,6'R,13S,19R,22S)-6'-(2-aminoethoxy)-3',4'-dihydroxy-19-(3-hydroxyphenyl)spiro[3,7,9,15,23,24-hexaoxahexacyclo[14.10.0.02,13.04,12.06,10.018,25]hexacosa-1(16),4,6(10),11,17,25-hexaene-22,5'-oxane]-2'-yl]methoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(2R,2'R,3'S,4'S,6'R,13S,19R,22S)-6'-(2-aminoethoxy)-3',4'-dihydroxy-19-(3-hydroxyphenyl)spiro[3,7,9,15,23,24-hexaoxahexacyclo[14.10.0.02,13.04,12.06,10.018,25]hexacosa-1(16),4,6(10),11,17,25-hexaene-22,5'-oxane]-2'-yl]methoxy]-3-oxopropanoic acid is NCCO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@@]12CC[C@H](c1cccc(O)c1)c1cc3c(cc1OO2)[C@@H]1Oc2cc4c(cc2[C@H]1CO3)OCO4.
What is the InChIKey of 3-[[(2R,2'R,3'S,4'S,6'R,13S,19R,22S)-6'-(2-aminoethoxy)-3',4'-dihydroxy-19-(3-hydroxyphenyl)spiro[3,7,9,15,23,24-hexaoxahexacyclo[14.10.0.02,13.04,12.06,10.018,25]hexacosa-1(16),4,6(10),11,17,25-hexaene-22,5'-oxane]-2'-yl]methoxy]-3-oxopropanoic acid?
The InChIKey is SQWSSLZMFFSIFO-PKXXRLDUSA-N. The full InChI is InChI=1S/C36H37NO15/c37-6-7-44-35-36(34(43)32(42)29(50-35)15-46-31(41)13-30(39)40)5-4-19(17-2-1-3-18(38)8-17)20-9-24-22(11-26(20)51-52-36)33-23(14-45-24)21-10-27-28(48-16-47-27)12-25(21)49-33/h1-3,8-12,19,23,29,32-35,38,42-43H,4-7,13-16,37H2,(H,39,40)/t19-,23-,29-,32-,33+,34+,35-,36+/m1/s1.
What are the key properties of 3-[[(2R,2'R,3'S,4'S,6'R,13S,19R,22S)-6'-(2-aminoethoxy)-3',4'-dihydroxy-19-(3-hydroxyphenyl)spiro[3,7,9,15,23,24-hexaoxahexacyclo[14.10.0.02,13.04,12.06,10.018,25]hexacosa-1(16),4,6(10),11,17,25-hexaene-22,5'-oxane]-2'-yl]methoxy]-3-oxopropanoic acid?
3-[[(2R,2'R,3'S,4'S,6'R,13S,19R,22S)-6'-(2-aminoethoxy)-3',4'-dihydroxy-19-(3-hydroxyphenyl)spiro[3,7,9,15,23,24-hexaoxahexacyclo[14.10.0.02,13.04,12.06,10.018,25]hexacosa-1(16),4,6(10),11,17,25-hexaene-22,5'-oxane]-2'-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 723.68 g/mol, XLogP of 2.15, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,2'R,3'S,4'S,6'R,13S,19R,22S)-6'-(2-aminoethoxy)-3',4'-dihydroxy-19-(3-hydroxyphenyl)spiro[3,7,9,15,23,24-hexaoxahexacyclo[14.10.0.02,13.04,12.06,10.018,25]hexacosa-1(16),4,6(10),11,17,25-hexaene-22,5'-oxane]-2'-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162805086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).