(1R,3S,5R,6R,7S,15S,16S,17S,18R)-6,16,17,18-tetrahydroxy-10-[(4-hydroxy-2,5-dimethoxyphenyl)methylidene]-11-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.03,7]nonadecane-9,12-dione

C34H40O19 — CID 162989379

IUPAC(1R,3S,5R,6R,7S,15S,16S,17S,18R)-6,16,17,18-tetrahydroxy-10-[(4-hydroxy-2,5-dimethoxyphenyl)methylidene]-11-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.03,7]nonadecane-9,12-dione
SMILESCOc1cc(C=C2C(=O)O[C@H]3[C@H](O)[C@@H](CO)O[C@@]3(CO)O[C@H]3O[C@@H](COC(=O)C2=Cc2cc(OC)c(O)c(OC)c2)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc1O
InChIInChI=1S/C34H40O19/c1-45-19-10-18(37)20(46-2)9-15(19)8-17-16(5-14-6-21(47-3)25(38)22(7-14)48-4)31(43)49-12-24-26(39)28(41)29(42)33(50-24)53-34(13-36)30(51-32(17)44)27(40)23(11-35)52-34/h5-10,23-24,26-30,33,35-42H,11-13H2,1-4H3/t23-,24+,26-,27-,28+,29-,30+,33-,34+/m1/s1
InChIKeyKNVLLYZXBDHYQQ-ODWYBEAFSA-N
MW752.67 g/mol
LogP-1.67
Rot. Bonds8

About (1R,3S,5R,6R,7S,15S,16S,17S,18R)-6,16,17,18-tetrahydroxy-10-[(4-hydroxy-2,5-dimethoxyphenyl)methylidene]-11-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.03,7]nonadecane-9,12-dione

(1R,3S,5R,6R,7S,15S,16S,17S,18R)-6,16,17,18-tetrahydroxy-10-[(4-hydroxy-2,5-dimethoxyphenyl)methylidene]-11-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.03,7]nonadecane-9,12-dione (PubChem CID 162989379) has the molecular formula C34H40O19 and a molecular weight of 752.67 g/mol. Its IUPAC name is (1R,3S,5R,6R,7S,15S,16S,17S,18R)-6,16,17,18-tetrahydroxy-10-[(4-hydroxy-2,5-dimethoxyphenyl)methylidene]-11-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.03,7]nonadecane-9,12-dione.

Molecular Properties

Compound Name(1R,3S,5R,6R,7S,15S,16S,17S,18R)-6,16,17,18-tetrahydroxy-10-[(4-hydroxy-2,5-dimethoxyphenyl)methylidene]-11-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.03,7]nonadecane-9,12-dione
PubChem CID162989379
Molecular FormulaC34H40O19
Molecular Weight752.67 g/mol
Exact Mass752.22
IUPAC Name(1R,3S,5R,6R,7S,15S,16S,17S,18R)-6,16,17,18-tetrahydroxy-10-[(4-hydroxy-2,5-dimethoxyphenyl)methylidene]-11-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.03,7]nonadecane-9,12-dione
SMILESCOc1cc(C=C2C(=O)O[C@H]3[C@H](O)[C@@H](CO)O[C@@]3(CO)O[C@H]3O[C@@H](COC(=O)C2=Cc2cc(OC)c(O)c(OC)c2)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc1O
InChIInChI=1S/C34H40O19/c1-45-19-10-18(37)20(46-2)9-15(19)8-17-16(5-14-6-21(47-3)25(38)22(7-14)48-4)31(43)49-12-24-26(39)28(41)29(42)33(50-24)53-34(13-36)30(51-32(17)44)27(40)23(11-35)52-34/h5-10,23-24,26-30,33,35-42H,11-13H2,1-4H3/t23-,24+,26-,27-,28+,29-,30+,33-,34+/m1/s1
InChIKeyKNVLLYZXBDHYQQ-ODWYBEAFSA-N
XLogP-1.67
TPSA279.05 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.67
LogP ≤ 5-1.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,3S,5R,6R,7S,15S,16S,17S,18R)-6,16,17,18-tetrahydroxy-10-[(4-hydroxy-2,5-dimethoxyphenyl)methylidene]-11-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.03,7]nonadecane-9,12-dione with MolForge

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Related Compounds

(3S,4R,5R,6S,7R,16S,17S,18S,19R,20S)-4,5,6,17,18,19-hexahydroxy-13,26,27,30-tetramethoxy-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(27),11(31),12,14(30),24(28),25-hexaene-10,23-dione
CID 162988128
(1R,3S,4S,5S,6R,10R,11S,12S,13R,17R,18S,19S,20R)-4,5,18,19,20-pentahydroxy-3-(hydroxymethyl)-11,12-bis(4-hydroxyphenyl)-2,8,15,21,22-pentaoxatetracyclo[15.3.1.13,6.010,13]docosane-9,14-dione
CID 162670077
3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one
CID 90944764
[2-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxy-2,5-dimethoxyphenyl)prop-2-enoate
CID 162870208
[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 25245871
(1S,3S,6E,11R,12R,13R,14R,15S,17S,20E,25R,26R,27R,28R)-3,17-bis(ethenyl)-12,13,14,26,27,28-hexahydroxy-3,7,17,21-tetramethyl-2,9,16,23,29,30-hexaoxatricyclo[23.3.1.111,15]triaconta-6,20-diene-8,22-dione
CID 162856563
[(2R,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 125040707
[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 171146667
[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 131636624
[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 85175146
[(1R,2R,4R,5R,6S,10R)-2-(hydroxymethyl)-10-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 171666754
[(1R,2R,4R,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162869568

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,6R,7S,15S,16S,17S,18R)-6,16,17,18-tetrahydroxy-10-[(4-hydroxy-2,5-dimethoxyphenyl)methylidene]-11-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.03,7]nonadecane-9,12-dione?
The IUPAC name of (1R,3S,5R,6R,7S,15S,16S,17S,18R)-6,16,17,18-tetrahydroxy-10-[(4-hydroxy-2,5-dimethoxyphenyl)methylidene]-11-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.03,7]nonadecane-9,12-dione (CID 162989379) is (1R,3S,5R,6R,7S,15S,16S,17S,18R)-6,16,17,18-tetrahydroxy-10-[(4-hydroxy-2,5-dimethoxyphenyl)methylidene]-11-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.03,7]nonadecane-9,12-dione.
What is the SMILES notation for (1R,3S,5R,6R,7S,15S,16S,17S,18R)-6,16,17,18-tetrahydroxy-10-[(4-hydroxy-2,5-dimethoxyphenyl)methylidene]-11-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.03,7]nonadecane-9,12-dione?
The canonical SMILES for (1R,3S,5R,6R,7S,15S,16S,17S,18R)-6,16,17,18-tetrahydroxy-10-[(4-hydroxy-2,5-dimethoxyphenyl)methylidene]-11-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.03,7]nonadecane-9,12-dione is COc1cc(C=C2C(=O)O[C@H]3[C@H](O)[C@@H](CO)O[C@@]3(CO)O[C@H]3O[C@@H](COC(=O)C2=Cc2cc(OC)c(O)c(OC)c2)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc1O.
What is the InChIKey of (1R,3S,5R,6R,7S,15S,16S,17S,18R)-6,16,17,18-tetrahydroxy-10-[(4-hydroxy-2,5-dimethoxyphenyl)methylidene]-11-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.03,7]nonadecane-9,12-dione?
The InChIKey is KNVLLYZXBDHYQQ-ODWYBEAFSA-N. The full InChI is InChI=1S/C34H40O19/c1-45-19-10-18(37)20(46-2)9-15(19)8-17-16(5-14-6-21(47-3)25(38)22(7-14)48-4)31(43)49-12-24-26(39)28(41)29(42)33(50-24)53-34(13-36)30(51-32(17)44)27(40)23(11-35)52-34/h5-10,23-24,26-30,33,35-42H,11-13H2,1-4H3/t23-,24+,26-,27-,28+,29-,30+,33-,34+/m1/s1.
What are the key properties of (1R,3S,5R,6R,7S,15S,16S,17S,18R)-6,16,17,18-tetrahydroxy-10-[(4-hydroxy-2,5-dimethoxyphenyl)methylidene]-11-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.03,7]nonadecane-9,12-dione?
(1R,3S,5R,6R,7S,15S,16S,17S,18R)-6,16,17,18-tetrahydroxy-10-[(4-hydroxy-2,5-dimethoxyphenyl)methylidene]-11-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.03,7]nonadecane-9,12-dione has a molecular weight of 752.67 g/mol, XLogP of -1.67, 8 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,6R,7S,15S,16S,17S,18R)-6,16,17,18-tetrahydroxy-10-[(4-hydroxy-2,5-dimethoxyphenyl)methylidene]-11-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.03,7]nonadecane-9,12-dione is sourced from PubChem (CID 162989379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).