(1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxybutyl]-29-(3-hydroxybutyl)-11-methoxy-5',6,8,14-tetramethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one

C46H80O11 — CID 71462316

About (1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxybutyl]-29-(3-hydroxybutyl)-11-methoxy-5',6,8,14-tetramethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one

(1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxybutyl]-29-(3-hydroxybutyl)-11-methoxy-5',6,8,14-tetramethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one (PubChem CID 71462316) has the molecular formula C46H80O11 and a molecular weight of 809.14 g/mol. Its IUPAC name is (1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxybutyl]-29-(3-hydroxybutyl)-11-methoxy-5',6,8,14-tetramethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one.

Molecular Properties

• Compound Name: (1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxybutyl]-29-(3-hydroxybutyl)-11-methoxy-5',6,8,14-tetramethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one
• PubChem CID: 71462316
• Molecular Formula: C46H80O11
• Molecular Weight: 809.14 g/mol
• Exact Mass: 808.57
• IUPAC Name: (1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxybutyl]-29-(3-hydroxybutyl)-11-methoxy-5',6,8,14-tetramethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one
• SMILES: CC[C@@H](O)C[C@@H]1O[C@@]2(CC[C@@H]1C)C[C@@H]1OC(=O)/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)C[C@H](OC)C[C@H](O)[C@H](C)[C@H](O)CC/C=C/C=C/[C@H](CC)CC[C@H](O2)[C@H]1CCC(C)O
• InChI: InChI=1S/C46H80O11/c1-9-34-15-13-11-12-14-16-38(49)32(6)39(50)26-36(54-8)27-40(51)33(7)45(53)30(4)17-22-44(52)55-43-28-46(24-23-29(3)42(57-46)25-35(48)10-2)56-41(21-19-34)37(43)20-18-31(5)47/h11-13,15,17,22,29-43,45,47-51,53H,9-10,14,16,18-21,23-28H2,1-8H3/b12-11+,15-13+,22-17+/t29-,30-,31?,32+,33-,34-,35+,36+,37+,38+,39-,40+,41-,42-,43-,45+,46-/m0/s1
• InChIKey: KNAZAWGMTPIXBR-ARMWXFDKSA-N
• XLogP: 6.55
• TPSA: 175.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	809.14
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxybutyl]-29-(3-hydroxybutyl)-11-methoxy-5',6,8,14-tetramethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one?

The IUPAC name of (1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxybutyl]-29-(3-hydroxybutyl)-11-methoxy-5',6,8,14-tetramethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one (CID 71462316) is (1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxybutyl]-29-(3-hydroxybutyl)-11-methoxy-5',6,8,14-tetramethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one.

What is the SMILES notation for (1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxybutyl]-29-(3-hydroxybutyl)-11-methoxy-5',6,8,14-tetramethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one?

The canonical SMILES for (1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxybutyl]-29-(3-hydroxybutyl)-11-methoxy-5',6,8,14-tetramethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one is CC[C@@H](O)C[C@@H]1O[C@@]2(CC[C@@H]1C)C[C@@H]1OC(=O)/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)C[C@H](OC)C[C@H](O)[C@H](C)[C@H](O)CC/C=C/C=C/[C@H](CC)CC[C@H](O2)[C@H]1CCC(C)O.

What is the InChIKey of (1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxybutyl]-29-(3-hydroxybutyl)-11-methoxy-5',6,8,14-tetramethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one?

The InChIKey is KNAZAWGMTPIXBR-ARMWXFDKSA-N. The full InChI is InChI=1S/C46H80O11/c1-9-34-15-13-11-12-14-16-38(49)32(6)39(50)26-36(54-8)27-40(51)33(7)45(53)30(4)17-22-44(52)55-43-28-46(24-23-29(3)42(57-46)25-35(48)10-2)56-41(21-19-34)37(43)20-18-31(5)47/h11-13,15,17,22,29-43,45,47-51,53H,9-10,14,16,18-21,23-28H2,1-8H3/b12-11+,15-13+,22-17+/t29-,30-,31?,32+,33-,34-,35+,36+,37+,38+,39-,40+,41-,42-,43-,45+,46-/m0/s1.

What are the key properties of (1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxybutyl]-29-(3-hydroxybutyl)-11-methoxy-5',6,8,14-tetramethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one?

(1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxybutyl]-29-(3-hydroxybutyl)-11-methoxy-5',6,8,14-tetramethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one has a molecular weight of 809.14 g/mol, XLogP of 6.55, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4E,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxybutyl]-29-(3-hydroxybutyl)-11-methoxy-5',6,8,14-tetramethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one is sourced from PubChem (CID 71462316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).