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

C44H76O10 — CID 71453431

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]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[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]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one (PubChem CID 71453431) has the molecular formula C44H76O10 and a molecular weight of 765.08 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]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[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]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one
• PubChem CID: 71453431
• Molecular Formula: C44H76O10
• Molecular Weight: 765.08 g/mol
• Exact Mass: 764.54
• 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]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one
• SMILES: CCC[C@H]1[C@@H]2C[C@@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)O[C@H]1CC[C@@H](CC)/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)O2
• InChI: InChI=1S/C44H76O10/c1-9-15-35-39-20-19-33(10-2)16-13-11-12-14-17-36(46)31(6)37(47)25-34(51-8)26-38(48)32(7)43(50)29(4)18-21-42(49)52-41(35)27-44(53-39)23-22-28(3)40(54-44)24-30(5)45/h11-13,16,18,21,28-41,43,45-48,50H,9-10,14-15,17,19-20,22-27H2,1-8H3/b12-11+,16-13+,21-18+/t28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,43+,44-/m0/s1
• InChIKey: MMWHFGVWWYJORG-YFRKABLKSA-N
• XLogP: 6.80
• TPSA: 155.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.08
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[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]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one (CID 71453431) 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]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[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]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[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]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one is CCC[C@H]1[C@@H]2C[C@@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)O[C@H]1CC[C@@H](CC)/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)O2.

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]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one?

The InChIKey is MMWHFGVWWYJORG-YFRKABLKSA-N. The full InChI is InChI=1S/C44H76O10/c1-9-15-35-39-20-19-33(10-2)16-13-11-12-14-17-36(46)31(6)37(47)25-34(51-8)26-38(48)32(7)43(50)29(4)18-21-42(49)52-41(35)27-44(53-39)23-22-28(3)40(54-44)24-30(5)45/h11-13,16,18,21,28-41,43,45-48,50H,9-10,14-15,17,19-20,22-27H2,1-8H3/b12-11+,16-13+,21-18+/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]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[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]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one has a molecular weight of 765.08 g/mol, XLogP of 6.80, 6 rotatable bonds, 5 hydrogen bond donors, and 10 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]-11-methoxy-5',6,8,14-tetramethyl-29-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one is sourced from PubChem (CID 71453431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).