(3S,4S,6R)-2-(hydroxymethyl)-4,6-dimethyl-5-phenylmethoxyoxan-3-ol;methane;(10S,11R,13R)-3,4,5,11,12,21,22,23-octahydroxy-13-methyl-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione;(10S,11R,13R)-3,5,21,23-tetrahydroxy-4,11,13,22-tetramethyl-12-phenylmethoxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione

C68H78O27 — CID 158221556

IUPAC(3S,4S,6R)-2-(hydroxymethyl)-4,6-dimethyl-5-phenylmethoxyoxan-3-ol;methane;(10S,11R,13R)-3,4,5,11,12,21,22,23-octahydroxy-13-methyl-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione;(10S,11R,13R)-3,5,21,23-tetrahydroxy-4,11,13,22-tetramethyl-12-phenylmethoxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione
SMILESC.C[C@@H]1C(OCc2ccccc2)[C@@H](C)OC(CO)[C@H]1O.C[C@H]1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](O)C1O.Cc1c(O)cc2c(c1O)-c1c(cc(O)c(C)c1O)C(=O)O[C@@H]1C(COC2=O)O[C@H](C)C(OCc2ccccc2)[C@H]1C
InChIInChI=1S/C31H32O10.C21H20O13.C15H22O4.CH4/c1-14-21(32)10-19-24(26(14)34)25-20(11-22(33)15(2)27(25)35)31(37)41-29-16(3)28(38-12-18-8-6-5-7-9-18)17(4)40-23(29)13-39-30(19)36;1-5-13(24)18(29)19-10(33-5)4-32-20(30)6-2-8(22)14(25)16(27)11(6)12-7(21(31)34-19)3-9(23)15(26)17(12)28;1-10-14(17)13(8-16)19-11(2)15(10)18-9-12-6-4-3-5-7-12;/h5-11,16-17,23,28-29,32-35H,12-13H2,1-4H3;2-3,5,10,13,18-19,22-29H,4H2,1H3;3-7,10-11,13-17H,8-9H2,1-2H3;1H4/t16-,17-,23?,28?,29+;5-,10?,13?,18-,19-;10-,11+,13?,14-,15?;/m110./s1
InChIKeyGDHNNVYOPVZXRP-XGIZIXHISA-N
MW1327.34 g/mol
LogP6.27
Rot. Bonds7

About (3S,4S,6R)-2-(hydroxymethyl)-4,6-dimethyl-5-phenylmethoxyoxan-3-ol;methane;(10S,11R,13R)-3,4,5,11,12,21,22,23-octahydroxy-13-methyl-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione;(10S,11R,13R)-3,5,21,23-tetrahydroxy-4,11,13,22-tetramethyl-12-phenylmethoxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione

(3S,4S,6R)-2-(hydroxymethyl)-4,6-dimethyl-5-phenylmethoxyoxan-3-ol;methane;(10S,11R,13R)-3,4,5,11,12,21,22,23-octahydroxy-13-methyl-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione;(10S,11R,13R)-3,5,21,23-tetrahydroxy-4,11,13,22-tetramethyl-12-phenylmethoxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione (PubChem CID 158221556) has the molecular formula C68H78O27 and a molecular weight of 1327.34 g/mol. Its IUPAC name is (3S,4S,6R)-2-(hydroxymethyl)-4,6-dimethyl-5-phenylmethoxyoxan-3-ol;methane;(10S,11R,13R)-3,4,5,11,12,21,22,23-octahydroxy-13-methyl-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione;(10S,11R,13R)-3,5,21,23-tetrahydroxy-4,11,13,22-tetramethyl-12-phenylmethoxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione.

Molecular Properties

Compound Name(3S,4S,6R)-2-(hydroxymethyl)-4,6-dimethyl-5-phenylmethoxyoxan-3-ol;methane;(10S,11R,13R)-3,4,5,11,12,21,22,23-octahydroxy-13-methyl-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione;(10S,11R,13R)-3,5,21,23-tetrahydroxy-4,11,13,22-tetramethyl-12-phenylmethoxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione
PubChem CID158221556
Molecular FormulaC68H78O27
Molecular Weight1327.34 g/mol
Exact Mass1326.47
IUPAC Name(3S,4S,6R)-2-(hydroxymethyl)-4,6-dimethyl-5-phenylmethoxyoxan-3-ol;methane;(10S,11R,13R)-3,4,5,11,12,21,22,23-octahydroxy-13-methyl-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione;(10S,11R,13R)-3,5,21,23-tetrahydroxy-4,11,13,22-tetramethyl-12-phenylmethoxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione
SMILESC.C[C@@H]1C(OCc2ccccc2)[C@@H](C)OC(CO)[C@H]1O.C[C@H]1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](O)C1O.Cc1c(O)cc2c(c1O)-c1c(cc(O)c(C)c1O)C(=O)O[C@@H]1C(COC2=O)O[C@H](C)C(OCc2ccccc2)[C@H]1C
InChIInChI=1S/C31H32O10.C21H20O13.C15H22O4.CH4/c1-14-21(32)10-19-24(26(14)34)25-20(11-22(33)15(2)27(25)35)31(37)41-29-16(3)28(38-12-18-8-6-5-7-9-18)17(4)40-23(29)13-39-30(19)36;1-5-13(24)18(29)19-10(33-5)4-32-20(30)6-2-8(22)14(25)16(27)11(6)12-7(21(31)34-19)3-9(23)15(26)17(12)28;1-10-14(17)13(8-16)19-11(2)15(10)18-9-12-6-4-3-5-7-12;/h5-11,16-17,23,28-29,32-35H,12-13H2,1-4H3;2-3,5,10,13,18-19,22-29H,4H2,1H3;3-7,10-11,13-17H,8-9H2,1-2H3;1H4/t16-,17-,23?,28?,29+;5-,10?,13?,18-,19-;10-,11+,13?,14-,15?;/m110./s1
InChIKeyGDHNNVYOPVZXRP-XGIZIXHISA-N
XLogP6.27
TPSA434.57 Ų
H-Bond Donors14
H-Bond Acceptors27
Rotatable Bonds7
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001327.34
LogP ≤ 56.27
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (3S,4S,6R)-2-(hydroxymethyl)-4,6-dimethyl-5-phenylmethoxyoxan-3-ol;methane;(10S,11R,13R)-3,4,5,11,12,21,22,23-octahydroxy-13-methyl-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione;(10S,11R,13R)-3,5,21,23-tetrahydroxy-4,11,13,22-tetramethyl-12-phenylmethoxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-2-(hydroxymethyl)-4,6-dimethyl-5-phenylmethoxyoxan-3-ol;methane;(10S,11R,13R)-3,4,5,11,12,21,22,23-octahydroxy-13-methyl-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione;(10S,11R,13R)-3,5,21,23-tetrahydroxy-4,11,13,22-tetramethyl-12-phenylmethoxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione?
The IUPAC name of (3S,4S,6R)-2-(hydroxymethyl)-4,6-dimethyl-5-phenylmethoxyoxan-3-ol;methane;(10S,11R,13R)-3,4,5,11,12,21,22,23-octahydroxy-13-methyl-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione;(10S,11R,13R)-3,5,21,23-tetrahydroxy-4,11,13,22-tetramethyl-12-phenylmethoxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione (CID 158221556) is (3S,4S,6R)-2-(hydroxymethyl)-4,6-dimethyl-5-phenylmethoxyoxan-3-ol;methane;(10S,11R,13R)-3,4,5,11,12,21,22,23-octahydroxy-13-methyl-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione;(10S,11R,13R)-3,5,21,23-tetrahydroxy-4,11,13,22-tetramethyl-12-phenylmethoxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione.
What is the SMILES notation for (3S,4S,6R)-2-(hydroxymethyl)-4,6-dimethyl-5-phenylmethoxyoxan-3-ol;methane;(10S,11R,13R)-3,4,5,11,12,21,22,23-octahydroxy-13-methyl-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione;(10S,11R,13R)-3,5,21,23-tetrahydroxy-4,11,13,22-tetramethyl-12-phenylmethoxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione?
The canonical SMILES for (3S,4S,6R)-2-(hydroxymethyl)-4,6-dimethyl-5-phenylmethoxyoxan-3-ol;methane;(10S,11R,13R)-3,4,5,11,12,21,22,23-octahydroxy-13-methyl-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione;(10S,11R,13R)-3,5,21,23-tetrahydroxy-4,11,13,22-tetramethyl-12-phenylmethoxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione is C.C[C@@H]1C(OCc2ccccc2)[C@@H](C)OC(CO)[C@H]1O.C[C@H]1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](O)C1O.Cc1c(O)cc2c(c1O)-c1c(cc(O)c(C)c1O)C(=O)O[C@@H]1C(COC2=O)O[C@H](C)C(OCc2ccccc2)[C@H]1C.
What is the InChIKey of (3S,4S,6R)-2-(hydroxymethyl)-4,6-dimethyl-5-phenylmethoxyoxan-3-ol;methane;(10S,11R,13R)-3,4,5,11,12,21,22,23-octahydroxy-13-methyl-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione;(10S,11R,13R)-3,5,21,23-tetrahydroxy-4,11,13,22-tetramethyl-12-phenylmethoxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione?
The InChIKey is GDHNNVYOPVZXRP-XGIZIXHISA-N. The full InChI is InChI=1S/C31H32O10.C21H20O13.C15H22O4.CH4/c1-14-21(32)10-19-24(26(14)34)25-20(11-22(33)15(2)27(25)35)31(37)41-29-16(3)28(38-12-18-8-6-5-7-9-18)17(4)40-23(29)13-39-30(19)36;1-5-13(24)18(29)19-10(33-5)4-32-20(30)6-2-8(22)14(25)16(27)11(6)12-7(21(31)34-19)3-9(23)15(26)17(12)28;1-10-14(17)13(8-16)19-11(2)15(10)18-9-12-6-4-3-5-7-12;/h5-11,16-17,23,28-29,32-35H,12-13H2,1-4H3;2-3,5,10,13,18-19,22-29H,4H2,1H3;3-7,10-11,13-17H,8-9H2,1-2H3;1H4/t16-,17-,23?,28?,29+;5-,10?,13?,18-,19-;10-,11+,13?,14-,15?;/m110./s1.
What are the key properties of (3S,4S,6R)-2-(hydroxymethyl)-4,6-dimethyl-5-phenylmethoxyoxan-3-ol;methane;(10S,11R,13R)-3,4,5,11,12,21,22,23-octahydroxy-13-methyl-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione;(10S,11R,13R)-3,5,21,23-tetrahydroxy-4,11,13,22-tetramethyl-12-phenylmethoxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione?
(3S,4S,6R)-2-(hydroxymethyl)-4,6-dimethyl-5-phenylmethoxyoxan-3-ol;methane;(10S,11R,13R)-3,4,5,11,12,21,22,23-octahydroxy-13-methyl-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione;(10S,11R,13R)-3,5,21,23-tetrahydroxy-4,11,13,22-tetramethyl-12-phenylmethoxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione has a molecular weight of 1327.34 g/mol, XLogP of 6.27, 7 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-2-(hydroxymethyl)-4,6-dimethyl-5-phenylmethoxyoxan-3-ol;methane;(10S,11R,13R)-3,4,5,11,12,21,22,23-octahydroxy-13-methyl-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione;(10S,11R,13R)-3,5,21,23-tetrahydroxy-4,11,13,22-tetramethyl-12-phenylmethoxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione is sourced from PubChem (CID 158221556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).