Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-04 21:30:32 UTC |
---|
Updated at | 2022-09-04 21:30:32 UTC |
---|
NP-MRD ID | NP0202309 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 5-{5a,5b,8,8,11a,13b-hexamethyl-1h,2h,3h,3ah,4h,5h,7ah,9h,10h,11h,11bh,13ah-cyclopenta[a]chrysen-3-yl}-1-(acetyloxy)hexan-2-yl acetate |
---|
Description | 1-(Acetyloxy)-5-{1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosa-11,20-dien-6-yl}hexan-2-yl acetate belongs to the class of organic compounds known as hopanoids. These are terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30). 5-{5a,5b,8,8,11a,13b-hexamethyl-1h,2h,3h,3ah,4h,5h,7ah,9h,10h,11h,11bh,13ah-cyclopenta[a]chrysen-3-yl}-1-(acetyloxy)hexan-2-yl acetate is found in Acetobacter aceti. 1-(Acetyloxy)-5-{1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosa-11,20-dien-6-yl}hexan-2-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC(CCC(COC(C)=O)OC(C)=O)C1CCC2(C)C1CCC1(C)C2C=CC2C3(C)CCCC(C)(C)C3C=CC12C InChI=1S/C37H58O4/c1-24(11-12-27(41-26(3)39)23-40-25(2)38)28-15-20-34(6)29(28)16-21-36(8)31(34)13-14-32-35(7)19-10-18-33(4,5)30(35)17-22-37(32,36)9/h13-14,17,22,24,27-32H,10-12,15-16,18-21,23H2,1-9H3 |
---|
Synonyms | Value | Source |
---|
1-(Acetyloxy)-5-{1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0,.0,.0,]henicosa-11,20-dien-6-yl}hexan-2-yl acetic acid | Generator | 1-(Acetyloxy)-5-{1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosa-11,20-dien-6-yl}hexan-2-yl acetic acid | Generator |
|
---|
Chemical Formula | C37H58O4 |
---|
Average Mass | 566.8670 Da |
---|
Monoisotopic Mass | 566.43351 Da |
---|
IUPAC Name | 1-(acetyloxy)-5-{1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosa-11,20-dien-6-yl}hexan-2-yl acetate |
---|
Traditional Name | 1-(acetyloxy)-5-{1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosa-11,20-dien-6-yl}hexan-2-yl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(CCC(COC(C)=O)OC(C)=O)C1CCC2(C)C1CCC1(C)C2C=CC2C3(C)CCCC(C)(C)C3C=CC12C |
---|
InChI Identifier | InChI=1S/C37H58O4/c1-24(11-12-27(41-26(3)39)23-40-25(2)38)28-15-20-34(6)29(28)16-21-36(8)31(34)13-14-32-35(7)19-10-18-33(4,5)30(35)17-22-37(32,36)9/h13-14,17,22,24,27-32H,10-12,15-16,18-21,23H2,1-9H3 |
---|
InChI Key | CTHIACFZCUENAE-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as hopanoids. These are terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30). |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Hopanoids |
---|
Direct Parent | Hopanoids |
---|
Alternative Parents | |
---|
Substituents | - Triterpenoid
- Hopane-skeleton
- Steroid ester
- Steroid
- Delta-1-steroid
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic homopolycyclic 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 | |
---|