(1R,4E,5'R,6R,6'S,7S,8R,9S,10S,11R,14R,15S,16R,18E,20E,22S,25R,27S,28S,29R)-22-ethyl-7,9,11,15-tetrahydroxy-6'-[(2S)-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

C44H74O10 — CID 162935080

About (1R,4E,5'R,6R,6'S,7S,8R,9S,10S,11R,14R,15S,16R,18E,20E,22S,25R,27S,28S,29R)-22-ethyl-7,9,11,15-tetrahydroxy-6'-[(2S)-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

(1R,4E,5'R,6R,6'S,7S,8R,9S,10S,11R,14R,15S,16R,18E,20E,22S,25R,27S,28S,29R)-22-ethyl-7,9,11,15-tetrahydroxy-6'-[(2S)-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 162935080) has the molecular formula C44H74O10 and a molecular weight of 763.07 g/mol. Its IUPAC name is (1R,4E,5'R,6R,6'S,7S,8R,9S,10S,11R,14R,15S,16R,18E,20E,22S,25R,27S,28S,29R)-22-ethyl-7,9,11,15-tetrahydroxy-6'-[(2S)-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 Name: (1R,4E,5'R,6R,6'S,7S,8R,9S,10S,11R,14R,15S,16R,18E,20E,22S,25R,27S,28S,29R)-22-ethyl-7,9,11,15-tetrahydroxy-6'-[(2S)-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: 162935080
• Molecular Formula: C44H74O10
• Molecular Weight: 763.07 g/mol
• Exact Mass: 762.53
• IUPAC Name: (1R,4E,5'R,6R,6'S,7S,8R,9S,10S,11R,14R,15S,16R,18E,20E,22S,25R,27S,28S,29R)-22-ethyl-7,9,11,15-tetrahydroxy-6'-[(2S)-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
• SMILES: CC[C@@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@@H](C)C(=O)C[C@@H](O)[C@H](C)[C@H](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](CC1)[C@H]2C
• InChI: InChI=1S/C44H74O10/c1-11-34-16-14-12-13-15-26(3)40(49)29(6)35(46)24-36(47)30(7)42(51)32(9)41(50)27(4)17-20-39(48)52-43-31(8)37(19-18-34)53-44(33(43)10)22-21-25(2)38(54-44)23-28(5)45/h12-14,16-17,20,25-34,36-38,40-43,45,47,49-51H,11,15,18-19,21-24H2,1-10H3/b13-12+,16-14+,20-17+/t25-,26-,27-,28+,29+,30+,31-,32-,33?,34-,36-,37-,38+,40+,41+,42+,43-,44-/m1/s1
• InChIKey: MAWWFIBHIOEUPH-RFJWDCTKSA-N
• XLogP: 6.31
• TPSA: 162.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.07
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,4E,5'R,6R,6'S,7S,8R,9S,10S,11R,14R,15S,16R,18E,20E,22S,25R,27S,28S,29R)-22-ethyl-7,9,11,15-tetrahydroxy-6'-[(2S)-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 (1R,4E,5'R,6R,6'S,7S,8R,9S,10S,11R,14R,15S,16R,18E,20E,22S,25R,27S,28S,29R)-22-ethyl-7,9,11,15-tetrahydroxy-6'-[(2S)-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 162935080) is (1R,4E,5'R,6R,6'S,7S,8R,9S,10S,11R,14R,15S,16R,18E,20E,22S,25R,27S,28S,29R)-22-ethyl-7,9,11,15-tetrahydroxy-6'-[(2S)-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 (1R,4E,5'R,6R,6'S,7S,8R,9S,10S,11R,14R,15S,16R,18E,20E,22S,25R,27S,28S,29R)-22-ethyl-7,9,11,15-tetrahydroxy-6'-[(2S)-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 (1R,4E,5'R,6R,6'S,7S,8R,9S,10S,11R,14R,15S,16R,18E,20E,22S,25R,27S,28S,29R)-22-ethyl-7,9,11,15-tetrahydroxy-6'-[(2S)-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 CC[C@@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@@H](C)C(=O)C[C@@H](O)[C@H](C)[C@H](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](CC1)[C@H]2C.

What is the InChIKey of (1R,4E,5'R,6R,6'S,7S,8R,9S,10S,11R,14R,15S,16R,18E,20E,22S,25R,27S,28S,29R)-22-ethyl-7,9,11,15-tetrahydroxy-6'-[(2S)-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 MAWWFIBHIOEUPH-RFJWDCTKSA-N. The full InChI is InChI=1S/C44H74O10/c1-11-34-16-14-12-13-15-26(3)40(49)29(6)35(46)24-36(47)30(7)42(51)32(9)41(50)27(4)17-20-39(48)52-43-31(8)37(19-18-34)53-44(33(43)10)22-21-25(2)38(54-44)23-28(5)45/h12-14,16-17,20,25-34,36-38,40-43,45,47,49-51H,11,15,18-19,21-24H2,1-10H3/b13-12+,16-14+,20-17+/t25-,26-,27-,28+,29+,30+,31-,32-,33?,34-,36-,37-,38+,40+,41+,42+,43-,44-/m1/s1.

What are the key properties of (1R,4E,5'R,6R,6'S,7S,8R,9S,10S,11R,14R,15S,16R,18E,20E,22S,25R,27S,28S,29R)-22-ethyl-7,9,11,15-tetrahydroxy-6'-[(2S)-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?

(1R,4E,5'R,6R,6'S,7S,8R,9S,10S,11R,14R,15S,16R,18E,20E,22S,25R,27S,28S,29R)-22-ethyl-7,9,11,15-tetrahydroxy-6'-[(2S)-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 763.07 g/mol, XLogP of 6.31, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4E,5'R,6R,6'S,7S,8R,9S,10S,11R,14R,15S,16R,18E,20E,22S,25R,27S,28S,29R)-22-ethyl-7,9,11,15-tetrahydroxy-6'-[(2S)-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 162935080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).