(2R,3R,4S,5S,6R)-2-[(3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C27H36O10 — CID 44715547

About (2R,3R,4S,5S,6R)-2-[(3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 44715547) has the molecular formula C27H36O10 and a molecular weight of 520.58 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[(3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 44715547
• Molecular Formula: C27H36O10
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.23
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COc1c2cc(c(O)c1OC)CCCCC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CCc1ccc(O)c-2c1
• InChI: InChI=1S/C27H36O10/c1-34-25-18-12-15(21(30)26(25)35-2)5-3-4-6-16(9-7-14-8-10-19(29)17(18)11-14)36-27-24(33)23(32)22(31)20(13-28)37-27/h8,10-12,16,20,22-24,27-33H,3-7,9,13H2,1-2H3/t16?,20-,22-,23+,24-,27-/m1/s1
• InChIKey: SOSYVRWCRJIWQG-HMZBFJTNSA-N
• XLogP: 1.63
• TPSA: 158.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[(3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 44715547) is (2R,3R,4S,5S,6R)-2-[(3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1c2cc(c(O)c1OC)CCCCC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CCc1ccc(O)c-2c1.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is SOSYVRWCRJIWQG-HMZBFJTNSA-N. The full InChI is InChI=1S/C27H36O10/c1-34-25-18-12-15(21(30)26(25)35-2)5-3-4-6-16(9-7-14-8-10-19(29)17(18)11-14)36-27-24(33)23(32)22(31)20(13-28)37-27/h8,10-12,16,20,22-24,27-33H,3-7,9,13H2,1-2H3/t16?,20-,22-,23+,24-,27-/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[(3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[(3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 520.58 g/mol, XLogP of 1.63, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[(3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 44715547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).