22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,13-dione

C44H74O10 — CID 85057795

IUPAC22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,13-dione
SMILESCCC1C=CC=CCC(C)C(O)C(C)C(=O)CC(O)C(C)C(O)C(C)C(O)C(C)C=CC(=O)OC2C(C)C(CC1)OC1(CCC(C)C(CC(C)O)O1)C2C
InChIInChI=1S/C44H74O10/c1-11-34-16-14-12-13-15-26(3)40(49)29(6)35(46)24-36(47)30(7)42(51)32(9)41(50)27(4)17-20-39(48)52-43-31(8)37(19-18-34)53-44(33(43)10)22-21-25(2)38(54-44)23-28(5)45/h12-14,16-17,20,25-34,36-38,40-43,45,47,49-51H,11,15,18-19,21-24H2,1-10H3
InChIKeyMAWWFIBHIOEUPH-UHFFFAOYSA-N
MW763.07 g/mol
LogP6.31
Rot. Bonds3

About 22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,13-dione

22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,13-dione (PubChem CID 85057795) has the molecular formula C44H74O10 and a molecular weight of 763.07 g/mol. Its IUPAC name is 22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,13-dione.

Molecular Properties

Compound Name22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,13-dione
PubChem CID85057795
Molecular FormulaC44H74O10
Molecular Weight763.07 g/mol
Exact Mass762.53
IUPAC Name22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,13-dione
SMILESCCC1C=CC=CCC(C)C(O)C(C)C(=O)CC(O)C(C)C(O)C(C)C(O)C(C)C=CC(=O)OC2C(C)C(CC1)OC1(CCC(C)C(CC(C)O)O1)C2C
InChIInChI=1S/C44H74O10/c1-11-34-16-14-12-13-15-26(3)40(49)29(6)35(46)24-36(47)30(7)42(51)32(9)41(50)27(4)17-20-39(48)52-43-31(8)37(19-18-34)53-44(33(43)10)22-21-25(2)38(54-44)23-28(5)45/h12-14,16-17,20,25-34,36-38,40-43,45,47,49-51H,11,15,18-19,21-24H2,1-10H3
InChIKeyMAWWFIBHIOEUPH-UHFFFAOYSA-N
XLogP6.31
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.07
LogP ≤ 56.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,13-dione?
The IUPAC name of 22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,13-dione (CID 85057795) is 22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,13-dione.
What is the SMILES notation for 22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,13-dione?
The canonical SMILES for 22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,13-dione is CCC1C=CC=CCC(C)C(O)C(C)C(=O)CC(O)C(C)C(O)C(C)C(O)C(C)C=CC(=O)OC2C(C)C(CC1)OC1(CCC(C)C(CC(C)O)O1)C2C.
What is the InChIKey of 22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,13-dione?
The InChIKey is MAWWFIBHIOEUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H74O10/c1-11-34-16-14-12-13-15-26(3)40(49)29(6)35(46)24-36(47)30(7)42(51)32(9)41(50)27(4)17-20-39(48)52-43-31(8)37(19-18-34)53-44(33(43)10)22-21-25(2)38(54-44)23-28(5)45/h12-14,16-17,20,25-34,36-38,40-43,45,47,49-51H,11,15,18-19,21-24H2,1-10H3.
What are the key properties of 22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,13-dione?
22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,13-dione has a molecular weight of 763.07 g/mol, XLogP of 6.31, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,13-dione is sourced from PubChem (CID 85057795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).