(2S,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),11,14(18),15-heptaenyl)oxy]oxane-3,4,5-triol

C32H42O13 — CID 162963237

About (2S,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),11,14(18),15-heptaenyl)oxy]oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),11,14(18),15-heptaenyl)oxy]oxane-3,4,5-triol (PubChem CID 162963237) has the molecular formula C32H42O13 and a molecular weight of 634.68 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),11,14(18),15-heptaenyl)oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),11,14(18),15-heptaenyl)oxy]oxane-3,4,5-triol
• PubChem CID: 162963237
• Molecular Formula: C32H42O13
• Molecular Weight: 634.68 g/mol
• Exact Mass: 634.26
• IUPAC Name: (2S,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),11,14(18),15-heptaenyl)oxy]oxane-3,4,5-triol
• SMILES: COc1c2cc(c(O[C@H]3O[C@@H](CO[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)c1OC)CCCCC=CCc1ccc(O)c-2c1
• InChI: InChI=1S/C32H42O13/c1-40-29-19-13-17(9-7-5-3-4-6-8-16-10-11-20(34)18(19)12-16)28(30(29)41-2)45-32-27(39)25(37)24(36)22(44-32)15-42-31-26(38)23(35)21(14-33)43-31/h4,6,10-13,21-27,31-39H,3,5,7-9,14-15H2,1-2H3/t21-,22+,23+,24+,25-,26-,27+,31-,32-/m1/s1
• InChIKey: CKGPMQKYPJTHRX-CNFLEJOVSA-N
• XLogP: 0.54
• TPSA: 196.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.68
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),11,14(18),15-heptaenyl)oxy]oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),11,14(18),15-heptaenyl)oxy]oxane-3,4,5-triol (CID 162963237) is (2S,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),11,14(18),15-heptaenyl)oxy]oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),11,14(18),15-heptaenyl)oxy]oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),11,14(18),15-heptaenyl)oxy]oxane-3,4,5-triol is COc1c2cc(c(O[C@H]3O[C@@H](CO[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)c1OC)CCCCC=CCc1ccc(O)c-2c1.

What is the InChIKey of (2S,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),11,14(18),15-heptaenyl)oxy]oxane-3,4,5-triol?

The InChIKey is CKGPMQKYPJTHRX-CNFLEJOVSA-N. The full InChI is InChI=1S/C32H42O13/c1-40-29-19-13-17(9-7-5-3-4-6-8-16-10-11-20(34)18(19)12-16)28(30(29)41-2)45-32-27(39)25(37)24(36)22(44-32)15-42-31-26(38)23(35)21(14-33)43-31/h4,6,10-13,21-27,31-39H,3,5,7-9,14-15H2,1-2H3/t21-,22+,23+,24+,25-,26-,27+,31-,32-/m1/s1.

What are the key properties of (2S,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),11,14(18),15-heptaenyl)oxy]oxane-3,4,5-triol?

(2S,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),11,14(18),15-heptaenyl)oxy]oxane-3,4,5-triol has a molecular weight of 634.68 g/mol, XLogP of 0.54, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),11,14(18),15-heptaenyl)oxy]oxane-3,4,5-triol is sourced from PubChem (CID 162963237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).