(1S,2S,3R,7R,8R,9E,11E,14R,16R)-7-ethyl-3,18-dihydroxy-8-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-2,10,14-trimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione

C31H50O11 — CID 23259864

About (1S,2S,3R,7R,8R,9E,11E,14R,16R)-7-ethyl-3,18-dihydroxy-8-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-2,10,14-trimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione

(1S,2S,3R,7R,8R,9E,11E,14R,16R)-7-ethyl-3,18-dihydroxy-8-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-2,10,14-trimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione (PubChem CID 23259864) has the molecular formula C31H50O11 and a molecular weight of 598.73 g/mol. Its IUPAC name is (1S,2S,3R,7R,8R,9E,11E,14R,16R)-7-ethyl-3,18-dihydroxy-8-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-2,10,14-trimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione.

Molecular Properties

• Compound Name: (1S,2S,3R,7R,8R,9E,11E,14R,16R)-7-ethyl-3,18-dihydroxy-8-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-2,10,14-trimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione
• PubChem CID: 23259864
• Molecular Formula: C31H50O11
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.34
• IUPAC Name: (1S,2S,3R,7R,8R,9E,11E,14R,16R)-7-ethyl-3,18-dihydroxy-8-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-2,10,14-trimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione
• SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@H]2OC(O)C[C@H]2C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
• InChI: InChI=1S/C31H50O11/c1-8-24-21(15-39-31-30(38-7)29(37-6)27(36)19(5)40-31)11-16(2)9-10-22(32)17(3)12-20-13-25(34)42-28(20)18(4)23(33)14-26(35)41-24/h9-11,17-21,23-25,27-31,33-34,36H,8,12-15H2,1-7H3/b10-9+,16-11+/t17-,18+,19-,20-,21-,23-,24-,25?,27-,28-,29-,30-,31-/m1/s1
• InChIKey: WSMKLTCWLZNTGC-VRHVQRJWSA-N
• XLogP: 2.30
• TPSA: 150.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,7R,8R,9E,11E,14R,16R)-7-ethyl-3,18-dihydroxy-8-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-2,10,14-trimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione?

The IUPAC name of (1S,2S,3R,7R,8R,9E,11E,14R,16R)-7-ethyl-3,18-dihydroxy-8-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-2,10,14-trimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione (CID 23259864) is (1S,2S,3R,7R,8R,9E,11E,14R,16R)-7-ethyl-3,18-dihydroxy-8-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-2,10,14-trimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione.

What is the SMILES notation for (1S,2S,3R,7R,8R,9E,11E,14R,16R)-7-ethyl-3,18-dihydroxy-8-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-2,10,14-trimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione?

The canonical SMILES for (1S,2S,3R,7R,8R,9E,11E,14R,16R)-7-ethyl-3,18-dihydroxy-8-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-2,10,14-trimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione is CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@H]2OC(O)C[C@H]2C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.

What is the InChIKey of (1S,2S,3R,7R,8R,9E,11E,14R,16R)-7-ethyl-3,18-dihydroxy-8-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-2,10,14-trimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione?

The InChIKey is WSMKLTCWLZNTGC-VRHVQRJWSA-N. The full InChI is InChI=1S/C31H50O11/c1-8-24-21(15-39-31-30(38-7)29(37-6)27(36)19(5)40-31)11-16(2)9-10-22(32)17(3)12-20-13-25(34)42-28(20)18(4)23(33)14-26(35)41-24/h9-11,17-21,23-25,27-31,33-34,36H,8,12-15H2,1-7H3/b10-9+,16-11+/t17-,18+,19-,20-,21-,23-,24-,25?,27-,28-,29-,30-,31-/m1/s1.

What are the key properties of (1S,2S,3R,7R,8R,9E,11E,14R,16R)-7-ethyl-3,18-dihydroxy-8-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-2,10,14-trimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione?

(1S,2S,3R,7R,8R,9E,11E,14R,16R)-7-ethyl-3,18-dihydroxy-8-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-2,10,14-trimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione has a molecular weight of 598.73 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,7R,8R,9E,11E,14R,16R)-7-ethyl-3,18-dihydroxy-8-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-2,10,14-trimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione is sourced from PubChem (CID 23259864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).