(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-hydroxypropyl]-29-(3-hydroxypropyl)-11-methoxy-5',6,8,14-tetramethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one

C44H76O11 — CID 71462315

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-hydroxypropyl]-29-(3-hydroxypropyl)-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-hydroxypropyl]-29-(3-hydroxypropyl)-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 71462315) has the molecular formula C44H76O11 and a molecular weight of 781.08 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-hydroxypropyl]-29-(3-hydroxypropyl)-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-hydroxypropyl]-29-(3-hydroxypropyl)-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: 71462315
• Molecular Formula: C44H76O11
• Molecular Weight: 781.08 g/mol
• Exact Mass: 780.54
• 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-hydroxypropyl]-29-(3-hydroxypropyl)-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]1/C=C/C=C/CC[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](OC)C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O[C@H]2C[C@@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)O[C@@H](CC1)[C@H]2CCCO
• InChI: InChI=1S/C44H76O11/c1-8-33-14-11-9-10-12-16-36(47)31(5)37(48)25-34(52-7)26-38(49)32(6)43(51)29(3)17-20-42(50)53-41-27-44(22-21-28(2)40(55-44)24-30(4)46)54-39(19-18-33)35(41)15-13-23-45/h9-11,14,17,20,28-41,43,45-49,51H,8,12-13,15-16,18-19,21-27H2,1-7H3/b10-9+,14-11+,20-17+/t28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,43+,44-/m0/s1
• InChIKey: CZYYOXFXSUDWRV-HPHKRMLYSA-N
• XLogP: 5.77
• TPSA: 175.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	781.08
LogP ≤ 5	5.77
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-hydroxypropyl]-29-(3-hydroxypropyl)-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-hydroxypropyl]-29-(3-hydroxypropyl)-11-methoxy-5',6,8,14-tetramethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one (CID 71462315) 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-hydroxypropyl]-29-(3-hydroxypropyl)-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-hydroxypropyl]-29-(3-hydroxypropyl)-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-hydroxypropyl]-29-(3-hydroxypropyl)-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]1/C=C/C=C/CC[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H](OC)C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O[C@H]2C[C@@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)O[C@@H](CC1)[C@H]2CCCO.

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-hydroxypropyl]-29-(3-hydroxypropyl)-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 CZYYOXFXSUDWRV-HPHKRMLYSA-N. The full InChI is InChI=1S/C44H76O11/c1-8-33-14-11-9-10-12-16-36(47)31(5)37(48)25-34(52-7)26-38(49)32(6)43(51)29(3)17-20-42(50)53-41-27-44(22-21-28(2)40(55-44)24-30(4)46)54-39(19-18-33)35(41)15-13-23-45/h9-11,14,17,20,28-41,43,45-49,51H,8,12-13,15-16,18-19,21-27H2,1-7H3/b10-9+,14-11+,20-17+/t28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,43+,44-/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-hydroxypropyl]-29-(3-hydroxypropyl)-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-hydroxypropyl]-29-(3-hydroxypropyl)-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 781.08 g/mol, XLogP of 5.77, 7 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-hydroxypropyl]-29-(3-hydroxypropyl)-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 71462315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).