9,10,19,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde

C29H40O10 — CID 75110908

IUPAC9,10,19,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
SMILESCC1CC(O)C2(O)OC3CC4(C=O)C(CCC5C4CCC4(C)C(O)(C6=CC(=O)OC6)CCC54O)CC3OC2O1
InChIInChI=1S/C29H40O10/c1-15-9-22(31)29(35)24(37-15)38-20-10-16-3-4-19-18(26(16,14-30)12-21(20)39-29)5-6-25(2)27(33,7-8-28(19,25)34)17-11-23(32)36-13-17/h11,14-16,18-22,24,31,33-35H,3-10,12-13H2,1-2H3
InChIKeyZROMRLOBUYCHGL-UHFFFAOYSA-N
MW548.63 g/mol
LogP1.12
Rot. Bonds2

About 9,10,19,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde

9,10,19,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde (PubChem CID 75110908) has the molecular formula C29H40O10 and a molecular weight of 548.63 g/mol. Its IUPAC name is 9,10,19,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde.

Molecular Properties

Compound Name9,10,19,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
PubChem CID75110908
Molecular FormulaC29H40O10
Molecular Weight548.63 g/mol
Exact Mass548.26
IUPAC Name9,10,19,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
SMILESCC1CC(O)C2(O)OC3CC4(C=O)C(CCC5C4CCC4(C)C(O)(C6=CC(=O)OC6)CCC54O)CC3OC2O1
InChIInChI=1S/C29H40O10/c1-15-9-22(31)29(35)24(37-15)38-20-10-16-3-4-19-18(26(16,14-30)12-21(20)39-29)5-6-25(2)27(33,7-8-28(19,25)34)17-11-23(32)36-13-17/h11,14-16,18-22,24,31,33-35H,3-10,12-13H2,1-2H3
InChIKeyZROMRLOBUYCHGL-UHFFFAOYSA-N
XLogP1.12
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze 9,10,19,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde with MolForge

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Related Compounds

[(1S,3S,5S,7S,9S,10S,12R,14R,15S,18R,19S,22S,23R)-14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-9-yl] acetate
CID 154496199
[(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-20-yl] acetate
CID 71465059
10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)spiro[4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-5H-1,3-thiazole]-14-carbaldehyde
CID 72774111
3-[(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70073891
3-[(3S,5S,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 163033989
3-[9,10,22-trihydroxy-7,14-bis(hydroxymethyl)-18-methyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one
CID 73238342
3-[(3R,5R,7R,9R,10R,12S,14R,17R,18S,19R,22S)-9,10,17,22-tetrahydroxy-7,14-bis(hydroxymethyl)-18-methyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one
CID 162878838
(3S,5S,10R,13R,14S,17R)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 10095
9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-16-one
CID 162860617
3,14,15-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 562295
3-[(1S,3R,5R,7R,9R,10S,12R,14S,15S,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,14,18-trimethyl-4,11-dioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one
CID 122190284
(3S,5R,8R,9S,10S,13S,14R,16S,17R)-14,16-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 163000317

Frequently Asked Questions

What is the IUPAC name of 9,10,19,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde?
The IUPAC name of 9,10,19,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde (CID 75110908) is 9,10,19,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde.
What is the SMILES notation for 9,10,19,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde?
The canonical SMILES for 9,10,19,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde is CC1CC(O)C2(O)OC3CC4(C=O)C(CCC5C4CCC4(C)C(O)(C6=CC(=O)OC6)CCC54O)CC3OC2O1.
What is the InChIKey of 9,10,19,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde?
The InChIKey is ZROMRLOBUYCHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O10/c1-15-9-22(31)29(35)24(37-15)38-20-10-16-3-4-19-18(26(16,14-30)12-21(20)39-29)5-6-25(2)27(33,7-8-28(19,25)34)17-11-23(32)36-13-17/h11,14-16,18-22,24,31,33-35H,3-10,12-13H2,1-2H3.
What are the key properties of 9,10,19,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde?
9,10,19,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde has a molecular weight of 548.63 g/mol, XLogP of 1.12, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,19,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde is sourced from PubChem (CID 75110908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).