Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-04 12:31:41 UTC |
---|
Updated at | 2022-09-04 12:31:41 UTC |
---|
NP-MRD ID | NP0194789 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 5-(acetyloxy)-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate |
---|
Description | 5-(Acetyloxy)-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl}oxy)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. 5-(Acetyloxy)-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl}oxy)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC1OC(OC2C(OC3CCC45CC44CCC6(C)C(C(O)CC6(C)C4CC(OC4OCC(O)C(O)C4O)C5C3(C)C)C3(C)CCC(O3)C(C)(C)O)OCC(OC(C)=O)C2OC(C)=O)C(O)C(O)C1O InChI=1S/C50H80O19/c1-22-32(55)34(57)36(59)42(63-22)68-38-37(65-24(3)52)28(64-23(2)51)20-62-43(38)67-30-12-14-50-21-49(50)16-15-46(8)39(48(10)13-11-31(69-48)45(6,7)60)25(53)18-47(46,9)29(49)17-27(40(50)44(30,4)5)66-41-35(58)33(56)26(54)19-61-41/h22,25-43,53-60H,11-21H2,1-10H3 |
---|
Synonyms | Value | Source |
---|
5-(Acetyloxy)-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl}oxy)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetic acid | Generator | 5-(Acetyloxy)-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl acetic acid | Generator |
|
---|
Chemical Formula | C50H80O19 |
---|
Average Mass | 985.1710 Da |
---|
Monoisotopic Mass | 984.52938 Da |
---|
IUPAC Name | 4-(acetyloxy)-6-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl acetate |
---|
Traditional Name | 4-(acetyloxy)-6-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1OC(OC2C(OC3CCC45CC44CCC6(C)C(C(O)CC6(C)C4CC(OC4OCC(O)C(O)C4O)C5C3(C)C)C3(C)CCC(O3)C(C)(C)O)OCC(OC(C)=O)C2OC(C)=O)C(O)C(O)C1O |
---|
InChI Identifier | InChI=1S/C50H80O19/c1-22-32(55)34(57)36(59)42(63-22)68-38-37(65-24(3)52)28(64-23(2)51)20-62-43(38)67-30-12-14-50-21-49(50)16-15-46(8)39(48(10)13-11-31(69-48)45(6,7)60)25(53)18-47(46,9)29(49)17-27(40(50)44(30,4)5)66-41-35(58)33(56)26(54)19-61-41/h22,25-43,53-60H,11-21H2,1-10H3 |
---|
InChI Key | OMSRQZAODQUOIO-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Not Available |
---|
Predicted Spectra |
---|
|
| Not Available |
---|
Chemical Shift Submissions |
---|
|
| Not Available |
---|
Species |
---|
Species of Origin | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Steroidal glycosides |
---|
Direct Parent | Cucurbitacin glycosides |
---|
Alternative Parents | |
---|
Substituents | - Cucurbitacin glycoside skeleton
- Triterpene saponin
- Triterpene glycoside
- Cycloartanol-skeleton
- Triterpenoid
- 9b,19-cyclo-lanostane-skeleton
- Cycloartane-skeleton
- 16-hydroxysteroid
- Hydroxysteroid
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Dicarboxylic acid or derivatives
- Oxane
- Cyclic alcohol
- Tetrahydrofuran
- Tertiary alcohol
- Carboxylic acid ester
- Secondary alcohol
- Polyol
- Dialkyl ether
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Ether
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|