7'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19'-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-1-one

C40H36O15 — CID 90469757

IUPAC7'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19'-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-1-one
SMILESO=C1OC2(c3ccccc31)c1ccc3cc(OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)ccc3c1Oc1c2ccc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12
InChIInChI=1S/C40H36O15/c41-15-27-29(43)31(45)33(47)38(52-27)50-19-7-9-21-17(13-19)5-11-25-35(21)54-36-22-10-8-20(51-39-34(48)32(46)30(44)28(16-42)53-39)14-18(22)6-12-26(36)40(25)24-4-2-1-3-23(24)37(49)55-40/h1-14,27-34,38-39,41-48H,15-16H2/t27-,28-,29+,30+,31+,32+,33-,34-,38-,39?,40?/m1/s1
InChIKeyVGPNCTSZSMPXDJ-QRJUJQNOSA-N
MW756.71 g/mol
LogP0.92
Rot. Bonds6

About 7'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19'-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-1-one

7'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19'-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-1-one (PubChem CID 90469757) has the molecular formula C40H36O15 and a molecular weight of 756.71 g/mol. Its IUPAC name is 7'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19'-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-1-one.

Molecular Properties

Compound Name7'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19'-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-1-one
PubChem CID90469757
Molecular FormulaC40H36O15
Molecular Weight756.71 g/mol
Exact Mass756.21
IUPAC Name7'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19'-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-1-one
SMILESO=C1OC2(c3ccccc31)c1ccc3cc(OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)ccc3c1Oc1c2ccc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12
InChIInChI=1S/C40H36O15/c41-15-27-29(43)31(45)33(47)38(52-27)50-19-7-9-21-17(13-19)5-11-25-35(21)54-36-22-10-8-20(51-39-34(48)32(46)30(44)28(16-42)53-39)14-18(22)6-12-26(36)40(25)24-4-2-1-3-23(24)37(49)55-40/h1-14,27-34,38-39,41-48H,15-16H2/t27-,28-,29+,30+,31+,32+,33-,34-,38-,39?,40?/m1/s1
InChIKeyVGPNCTSZSMPXDJ-QRJUJQNOSA-N
XLogP0.92
TPSA234.29 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.71
LogP ≤ 50.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 7'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19'-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6'-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 56846066
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 2724405
(2S,3S,4R,5S,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 7099542
3',6'-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 68807666
acetic acid;(19'-acetyloxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-7'-yl) acetate
CID 169432650
2,3,4,5,6-pentafluoro-N-[3-oxo-3',6'-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]spiro[2-benzofuran-1,9'-xanthene]-5-yl]benzamide
CID 18661146
(2S,3R,4R,5S,6S)-2-(6-bromonaphthalen-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6572881
3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
CID 14876464
3-phenyl-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 99804353
3-phenyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 7767201
3-phenyl-7-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 124711009
3-[2-hydroxy-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162939617

Frequently Asked Questions

What is the IUPAC name of 7'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19'-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-1-one?
The IUPAC name of 7'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19'-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-1-one (CID 90469757) is 7'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19'-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-1-one.
What is the SMILES notation for 7'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19'-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-1-one?
The canonical SMILES for 7'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19'-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-1-one is O=C1OC2(c3ccccc31)c1ccc3cc(OC4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)ccc3c1Oc1c2ccc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12.
What is the InChIKey of 7'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19'-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-1-one?
The InChIKey is VGPNCTSZSMPXDJ-QRJUJQNOSA-N. The full InChI is InChI=1S/C40H36O15/c41-15-27-29(43)31(45)33(47)38(52-27)50-19-7-9-21-17(13-19)5-11-25-35(21)54-36-22-10-8-20(51-39-34(48)32(46)30(44)28(16-42)53-39)14-18(22)6-12-26(36)40(25)24-4-2-1-3-23(24)37(49)55-40/h1-14,27-34,38-39,41-48H,15-16H2/t27-,28-,29+,30+,31+,32+,33-,34-,38-,39?,40?/m1/s1.
What are the key properties of 7'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19'-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-1-one?
7'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19'-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-1-one has a molecular weight of 756.71 g/mol, XLogP of 0.92, 6 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19'-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-1-one is sourced from PubChem (CID 90469757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).