22-ethyl-7,9,11,14,15-pentahydroxy-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

C44H74O11 — CID 77422534

IUPAC22-ethyl-7,9,11,14,15-pentahydroxy-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)(O)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/C44H74O11/c1-11-33-16-14-12-13-15-27(4)42(51)43(10,52)37(47)24-34(46)29(6)40(50)31(8)39(49)26(3)17-20-38(48)53-41-30(7)35(19-18-33)54-44(32(41)9)22-21-25(2)36(55-44)23-28(5)45/h12-14,16-17,20,25-36,39-42,45-46,49-52H,11,15,18-19,21-24H2,1-10H3
InChIKeySNGCTKIKLPHLOE-UHFFFAOYSA-N
MW779.07 g/mol
LogP5.43
Rot. Bonds3

About 22-ethyl-7,9,11,14,15-pentahydroxy-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-7,9,11,14,15-pentahydroxy-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 77422534) has the molecular formula C44H74O11 and a molecular weight of 779.07 g/mol. Its IUPAC name is 22-ethyl-7,9,11,14,15-pentahydroxy-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-7,9,11,14,15-pentahydroxy-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 CID77422534
Molecular FormulaC44H74O11
Molecular Weight779.07 g/mol
Exact Mass778.52
IUPAC Name22-ethyl-7,9,11,14,15-pentahydroxy-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)(O)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/C44H74O11/c1-11-33-16-14-12-13-15-27(4)42(51)43(10,52)37(47)24-34(46)29(6)40(50)31(8)39(49)26(3)17-20-38(48)53-41-30(7)35(19-18-33)54-44(32(41)9)22-21-25(2)36(55-44)23-28(5)45/h12-14,16-17,20,25-36,39-42,45-46,49-52H,11,15,18-19,21-24H2,1-10H3
InChIKeySNGCTKIKLPHLOE-UHFFFAOYSA-N
XLogP5.43
TPSA183.21 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500779.07
LogP ≤ 55.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 22-ethyl-7,9,11,14,15-pentahydroxy-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-7,9,11,14,15-pentahydroxy-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-7,9,11,14,15-pentahydroxy-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 77422534) is 22-ethyl-7,9,11,14,15-pentahydroxy-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-7,9,11,14,15-pentahydroxy-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-7,9,11,14,15-pentahydroxy-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)(O)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-7,9,11,14,15-pentahydroxy-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 SNGCTKIKLPHLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H74O11/c1-11-33-16-14-12-13-15-27(4)42(51)43(10,52)37(47)24-34(46)29(6)40(50)31(8)39(49)26(3)17-20-38(48)53-41-30(7)35(19-18-33)54-44(32(41)9)22-21-25(2)36(55-44)23-28(5)45/h12-14,16-17,20,25-36,39-42,45-46,49-52H,11,15,18-19,21-24H2,1-10H3.
What are the key properties of 22-ethyl-7,9,11,14,15-pentahydroxy-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-7,9,11,14,15-pentahydroxy-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 779.07 g/mol, XLogP of 5.43, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 22-ethyl-7,9,11,14,15-pentahydroxy-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 77422534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).