(1S,2S,3R,7R,8R,9E,11E,14R,16R)-7-ethyl-3-hydroxy-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

C31H50O10 — CID 14136299

IUPAC(1S,2S,3R,7R,8R,9E,11E,14R,16R)-7-ethyl-3-hydroxy-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
SMILESCC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@H]2OCC[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
InChIInChI=1S/C31H50O10/c1-8-25-22(16-39-31-30(37-7)29(36-6)27(35)20(5)40-31)13-17(2)9-10-23(32)18(3)14-21-11-12-38-28(21)19(4)24(33)15-26(34)41-25/h9-10,13,18-22,24-25,27-31,33,35H,8,11-12,14-16H2,1-7H3/b10-9+,17-13+/t18-,19+,20-,21+,22-,24-,25-,27-,28-,29-,30-,31-/m1/s1
InChIKeyLWRJNIIJGWPGTQ-ADIANQOJSA-N
MW582.73 g/mol
LogP2.98
Rot. Bonds6

About (1S,2S,3R,7R,8R,9E,11E,14R,16R)-7-ethyl-3-hydroxy-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-hydroxy-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 14136299) has the molecular formula C31H50O10 and a molecular weight of 582.73 g/mol. Its IUPAC name is (1S,2S,3R,7R,8R,9E,11E,14R,16R)-7-ethyl-3-hydroxy-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-hydroxy-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 CID14136299
Molecular FormulaC31H50O10
Molecular Weight582.73 g/mol
Exact Mass582.34
IUPAC Name(1S,2S,3R,7R,8R,9E,11E,14R,16R)-7-ethyl-3-hydroxy-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
SMILESCC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@H]2OCC[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
InChIInChI=1S/C31H50O10/c1-8-25-22(16-39-31-30(37-7)29(36-6)27(35)20(5)40-31)13-17(2)9-10-23(32)18(3)14-21-11-12-38-28(21)19(4)24(33)15-26(34)41-25/h9-10,13,18-22,24-25,27-31,33,35H,8,11-12,14-16H2,1-7H3/b10-9+,17-13+/t18-,19+,20-,21+,22-,24-,25-,27-,28-,29-,30-,31-/m1/s1
InChIKeyLWRJNIIJGWPGTQ-ADIANQOJSA-N
XLogP2.98
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.73
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1S,2S,3R,7R,8R,9E,11E,14R,16R)-7-ethyl-3-hydroxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,7R,8R,9E,11E,14R,16R)-7-ethyl-3-hydroxy-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-hydroxy-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 14136299) is (1S,2S,3R,7R,8R,9E,11E,14R,16R)-7-ethyl-3-hydroxy-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-hydroxy-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-hydroxy-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]2OCC[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-hydroxy-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 LWRJNIIJGWPGTQ-ADIANQOJSA-N. The full InChI is InChI=1S/C31H50O10/c1-8-25-22(16-39-31-30(37-7)29(36-6)27(35)20(5)40-31)13-17(2)9-10-23(32)18(3)14-21-11-12-38-28(21)19(4)24(33)15-26(34)41-25/h9-10,13,18-22,24-25,27-31,33,35H,8,11-12,14-16H2,1-7H3/b10-9+,17-13+/t18-,19+,20-,21+,22-,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-hydroxy-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-hydroxy-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 582.73 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,7R,8R,9E,11E,14R,16R)-7-ethyl-3-hydroxy-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 14136299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).