(1R,4E,5'S,6S,6'S,7R,8S,10R,11S,12S,14S,15S,16R,18E,20E,22S,23R,25S,27R,28S,29R)-22-ethyl-7,11,15,23-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione

C45H74O11 — CID 139583588

IUPAC(1R,4E,5'S,6S,6'S,7R,8S,10R,11S,12S,14S,15S,16R,18E,20E,22S,23R,25S,27R,28S,29R)-22-ethyl-7,11,15,23-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione
SMILESCC[C@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O[C@H]2C(C)[C@@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)O[C@@H](C[C@H]1O)[C@H]2C
InChIInChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-25(3)39(49)29(7)41(51)31(9)43(53)32(10)42(52)30(8)40(50)26(4)18-19-38(48)54-44-28(6)37(23-35(34)47)56-45(33(44)11)21-20-24(2)36(55-45)22-27(5)46/h13-15,17-19,24-37,39-40,43-44,46-47,49-50,53H,12,16,20-23H2,1-11H3/b14-13+,17-15+,19-18+/t24-,25+,26-,27+,28+,29-,30-,31+,32-,33?,34-,35+,36-,37-,39-,40+,43-,44+,45+/m0/s1
InChIKeyPDHNJYCZSJPJDI-CIPJWTDHSA-N
MW791.08 g/mol
LogP5.74
Rot. Bonds3

About (1R,4E,5'S,6S,6'S,7R,8S,10R,11S,12S,14S,15S,16R,18E,20E,22S,23R,25S,27R,28S,29R)-22-ethyl-7,11,15,23-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione

(1R,4E,5'S,6S,6'S,7R,8S,10R,11S,12S,14S,15S,16R,18E,20E,22S,23R,25S,27R,28S,29R)-22-ethyl-7,11,15,23-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione (PubChem CID 139583588) has the molecular formula C45H74O11 and a molecular weight of 791.08 g/mol. Its IUPAC name is (1R,4E,5'S,6S,6'S,7R,8S,10R,11S,12S,14S,15S,16R,18E,20E,22S,23R,25S,27R,28S,29R)-22-ethyl-7,11,15,23-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione.

Molecular Properties

Compound Name(1R,4E,5'S,6S,6'S,7R,8S,10R,11S,12S,14S,15S,16R,18E,20E,22S,23R,25S,27R,28S,29R)-22-ethyl-7,11,15,23-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione
PubChem CID139583588
Molecular FormulaC45H74O11
Molecular Weight791.08 g/mol
Exact Mass790.52
IUPAC Name(1R,4E,5'S,6S,6'S,7R,8S,10R,11S,12S,14S,15S,16R,18E,20E,22S,23R,25S,27R,28S,29R)-22-ethyl-7,11,15,23-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione
SMILESCC[C@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O[C@H]2C(C)[C@@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)O[C@@H](C[C@H]1O)[C@H]2C
InChIInChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-25(3)39(49)29(7)41(51)31(9)43(53)32(10)42(52)30(8)40(50)26(4)18-19-38(48)54-44-28(6)37(23-35(34)47)56-45(33(44)11)21-20-24(2)36(55-45)22-27(5)46/h13-15,17-19,24-37,39-40,43-44,46-47,49-50,53H,12,16,20-23H2,1-11H3/b14-13+,17-15+,19-18+/t24-,25+,26-,27+,28+,29-,30-,31+,32-,33?,34-,35+,36-,37-,39-,40+,43-,44+,45+/m0/s1
InChIKeyPDHNJYCZSJPJDI-CIPJWTDHSA-N
XLogP5.74
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.08
LogP ≤ 55.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (1R,4E,5'S,6S,6'S,7R,8S,10R,11S,12S,14S,15S,16R,18E,20E,22S,23R,25S,27R,28S,29R)-22-ethyl-7,11,15,23-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4E,5'S,6S,6'S,7R,8S,10R,11S,12S,14S,15S,16R,18E,20E,22S,23R,25S,27R,28S,29R)-22-ethyl-7,11,15,23-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione?
The IUPAC name of (1R,4E,5'S,6S,6'S,7R,8S,10R,11S,12S,14S,15S,16R,18E,20E,22S,23R,25S,27R,28S,29R)-22-ethyl-7,11,15,23-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione (CID 139583588) is (1R,4E,5'S,6S,6'S,7R,8S,10R,11S,12S,14S,15S,16R,18E,20E,22S,23R,25S,27R,28S,29R)-22-ethyl-7,11,15,23-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione.
What is the SMILES notation for (1R,4E,5'S,6S,6'S,7R,8S,10R,11S,12S,14S,15S,16R,18E,20E,22S,23R,25S,27R,28S,29R)-22-ethyl-7,11,15,23-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione?
The canonical SMILES for (1R,4E,5'S,6S,6'S,7R,8S,10R,11S,12S,14S,15S,16R,18E,20E,22S,23R,25S,27R,28S,29R)-22-ethyl-7,11,15,23-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione is CC[C@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O[C@H]2C(C)[C@@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)O[C@@H](C[C@H]1O)[C@H]2C.
What is the InChIKey of (1R,4E,5'S,6S,6'S,7R,8S,10R,11S,12S,14S,15S,16R,18E,20E,22S,23R,25S,27R,28S,29R)-22-ethyl-7,11,15,23-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione?
The InChIKey is PDHNJYCZSJPJDI-CIPJWTDHSA-N. The full InChI is InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-25(3)39(49)29(7)41(51)31(9)43(53)32(10)42(52)30(8)40(50)26(4)18-19-38(48)54-44-28(6)37(23-35(34)47)56-45(33(44)11)21-20-24(2)36(55-45)22-27(5)46/h13-15,17-19,24-37,39-40,43-44,46-47,49-50,53H,12,16,20-23H2,1-11H3/b14-13+,17-15+,19-18+/t24-,25+,26-,27+,28+,29-,30-,31+,32-,33?,34-,35+,36-,37-,39-,40+,43-,44+,45+/m0/s1.
What are the key properties of (1R,4E,5'S,6S,6'S,7R,8S,10R,11S,12S,14S,15S,16R,18E,20E,22S,23R,25S,27R,28S,29R)-22-ethyl-7,11,15,23-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione?
(1R,4E,5'S,6S,6'S,7R,8S,10R,11S,12S,14S,15S,16R,18E,20E,22S,23R,25S,27R,28S,29R)-22-ethyl-7,11,15,23-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione has a molecular weight of 791.08 g/mol, XLogP of 5.74, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4E,5'S,6S,6'S,7R,8S,10R,11S,12S,14S,15S,16R,18E,20E,22S,23R,25S,27R,28S,29R)-22-ethyl-7,11,15,23-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione is sourced from PubChem (CID 139583588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).