22-ethyl-7,9,13,15-tetrahydroxy-6'-(2-hydroxybutyl)-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

C45H78O10 — CID 78075129

IUPAC22-ethyl-7,9,13,15-tetrahydroxy-6'-(2-hydroxybutyl)-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
SMILESCCCC1C2CC3(CCC(C)C(CC(O)CC)O3)OC1CCC(CC)C=CC=CCCC(O)C(C)C(O)CC(OC)CC(O)C(C)C(O)C(C)C=CC(=O)O2
InChIInChI=1S/C45H78O10/c1-9-16-36-40-21-20-33(10-2)17-14-12-13-15-18-37(47)31(6)38(48)26-35(52-8)27-39(49)32(7)44(51)30(5)19-22-43(50)53-42(36)28-45(54-40)24-23-29(4)41(55-45)25-34(46)11-3/h12-14,17,19,22,29-42,44,46-49,51H,9-11,15-16,18,20-21,23-28H2,1-8H3
InChIKeyXPDGDKXGWFERJN-UHFFFAOYSA-N
MW779.11 g/mol
LogP7.19
Rot. Bonds7

About 22-ethyl-7,9,13,15-tetrahydroxy-6'-(2-hydroxybutyl)-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

22-ethyl-7,9,13,15-tetrahydroxy-6'-(2-hydroxybutyl)-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 78075129) has the molecular formula C45H78O10 and a molecular weight of 779.11 g/mol. Its IUPAC name is 22-ethyl-7,9,13,15-tetrahydroxy-6'-(2-hydroxybutyl)-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 Name22-ethyl-7,9,13,15-tetrahydroxy-6'-(2-hydroxybutyl)-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 CID78075129
Molecular FormulaC45H78O10
Molecular Weight779.11 g/mol
Exact Mass778.56
IUPAC Name22-ethyl-7,9,13,15-tetrahydroxy-6'-(2-hydroxybutyl)-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
SMILESCCCC1C2CC3(CCC(C)C(CC(O)CC)O3)OC1CCC(CC)C=CC=CCCC(O)C(C)C(O)CC(OC)CC(O)C(C)C(O)C(C)C=CC(=O)O2
InChIInChI=1S/C45H78O10/c1-9-16-36-40-21-20-33(10-2)17-14-12-13-15-18-37(47)31(6)38(48)26-35(52-8)27-39(49)32(7)44(51)30(5)19-22-43(50)53-42(36)28-45(54-40)24-23-29(4)41(55-45)25-34(46)11-3/h12-14,17,19,22,29-42,44,46-49,51H,9-11,15-16,18,20-21,23-28H2,1-8H3
InChIKeyXPDGDKXGWFERJN-UHFFFAOYSA-N
XLogP7.19
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.11
LogP ≤ 57.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 22-ethyl-7,9,13,15-tetrahydroxy-6'-(2-hydroxybutyl)-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 with MolForge

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Related Compounds

(1S,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxybutyl]-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 139587686
(9E,21E)-5,14,15,17,19-pentahydroxy-6'-(2-hydroxybutyl)-5',6,14,18,20,29-hexamethylspiro[4,24,28-trioxatricyclo[23.3.1.03,8]nonacosa-9,21-diene-27,2'-oxane]-23-one
CID 153274391
(1S,4E,5'R,6R,7S,8R,10S,11S,12R,14S,16S,18E,20E,25R,27S,28R,29S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2S)-2-hydroxybutyl]-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 71679075
22-ethyl-7,9,11,14,15-pentahydroxy-6'-(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 77422534
(1R,4Z,5'S,6S,6'S,7R,8S,10R,11S,12S,14S,15S,16R,18Z,22R,25S,27R,28S,29R)-22-ethyl-7,11,15-trihydroxy-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 163341950
(14S,15R)-22-ethyl-11,14,15-trihydroxy-6'-(2-hydroxybutyl)-5',6,7,8,10,12,14,16,28,29-decamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione
CID 123236763
(1S,3S,5S,5'S,6'S,7R,10E,12S,13S,14S,15R,17R,18S,24E,26R,31R)-12,13,15,17,18-pentahydroxy-6'-[(2S)-2-hydroxybutyl]-5',12,14,18,28,28,31-heptamethylspiro[4,8,29,30-tetraoxatetracyclo[24.3.1.13,7.01,26]hentriaconta-10,24-diene-5,2'-oxane]-9-one
CID 163017193
(4E,5'R,7S,8R,12R,14S,18E,20E,27S,28R,29S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2S)-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 162886517
(1S,4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20Z,22S,25R,27S,28R,29S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2S)-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 44634687
(1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18Z,20Z,22R,25S,27R,28S,29S)-22-ethyl-7,11,14,15-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 124839863
(11S,14R,27S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-6'-(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 129010333
(1S,4E,5'R,6R,6'R,7S,8R,10R,11R,12S,14S,15R,16S,18E,20E,22S,25R,27S,28R,29S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2S)-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 125031183

Frequently Asked Questions

What is the IUPAC name of 22-ethyl-7,9,13,15-tetrahydroxy-6'-(2-hydroxybutyl)-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 22-ethyl-7,9,13,15-tetrahydroxy-6'-(2-hydroxybutyl)-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 78075129) is 22-ethyl-7,9,13,15-tetrahydroxy-6'-(2-hydroxybutyl)-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 22-ethyl-7,9,13,15-tetrahydroxy-6'-(2-hydroxybutyl)-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 22-ethyl-7,9,13,15-tetrahydroxy-6'-(2-hydroxybutyl)-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 CCCC1C2CC3(CCC(C)C(CC(O)CC)O3)OC1CCC(CC)C=CC=CCCC(O)C(C)C(O)CC(OC)CC(O)C(C)C(O)C(C)C=CC(=O)O2.
What is the InChIKey of 22-ethyl-7,9,13,15-tetrahydroxy-6'-(2-hydroxybutyl)-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 XPDGDKXGWFERJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H78O10/c1-9-16-36-40-21-20-33(10-2)17-14-12-13-15-18-37(47)31(6)38(48)26-35(52-8)27-39(49)32(7)44(51)30(5)19-22-43(50)53-42(36)28-45(54-40)24-23-29(4)41(55-45)25-34(46)11-3/h12-14,17,19,22,29-42,44,46-49,51H,9-11,15-16,18,20-21,23-28H2,1-8H3.
What are the key properties of 22-ethyl-7,9,13,15-tetrahydroxy-6'-(2-hydroxybutyl)-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?
22-ethyl-7,9,13,15-tetrahydroxy-6'-(2-hydroxybutyl)-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 779.11 g/mol, XLogP of 7.19, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 22-ethyl-7,9,13,15-tetrahydroxy-6'-(2-hydroxybutyl)-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 78075129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).