NP-MRD: Showing NP-Card for 21,22,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate (NP0215158)

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Record Information

Version

2.0

Created at

2022-09-05 14:39:53 UTC

Updated at

2022-09-05 14:39:53 UTC

NP-MRD ID

NP0215158

Secondary Accession Numbers

None

Natural Product Identification

Common Name

21,22,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate

Description

21,22,24-Tris(acetyloxy)-20-[(acetyloxy)methyl]-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7(12),8,10-trien-18-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 21,22,24-Tris(acetyloxy)-20-[(acetyloxy)methyl]-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7(12),8,10-trien-18-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261513152D          

 61 66  0  0  0  0            999 V2000
    9.0516    3.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5384    2.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338    2.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7566    2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1140    1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9365    1.5170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4036    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0483    0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2258    0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7587    0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0796    0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3745   -0.6283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3047   -0.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4926   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539   -1.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225    0.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4429    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500    0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992    0.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638   -0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -1.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589   -0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812    0.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489   -0.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038   -1.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933   -2.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962   -2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387    1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596    1.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958    0.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    1.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974    1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032    2.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    2.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    3.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    3.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284    4.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183    3.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169    2.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056    3.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9085    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789    4.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473    5.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    5.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    6.6258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7485    7.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    6.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922    7.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174    6.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691    5.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390    2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9626    2.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7374    3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9324    4.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1726    1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9947    1.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4261    0.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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  2 57  1  0  0  0  0
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 18 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
M  END

     RDKit          3D

109114  0  0  0  0  0  0  0  0999 V2000
    3.4060    4.7660    3.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    3.6266    3.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392    3.0117    4.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060    3.2217    2.1452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767    2.1025    2.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    1.8853    0.7816 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3806    1.5782   -0.2599 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5925    1.9723    0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736    0.2802   -0.9641 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8007   -0.2165   -0.7965 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643   -0.4977   -1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -0.3027   -2.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174   -1.0069   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3904   -1.1907   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6605   -1.6678    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096   -1.9435   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6632   -2.3775   -0.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1030   -1.7484   -2.3403 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0397   -2.0571   -3.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5919   -0.8824   -0.5402 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.9092    0.6502    0.5019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4857   -0.1534   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2102    1.2024   -0.7807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5284    0.3793   -1.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724    0.5602   -3.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.4696   -4.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564    1.6565   -3.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1604   -1.1994    1.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -0.1350    1.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1045    2.5211    2.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7287   -0.9759    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004261513152D          

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M  END
> <DATABASE_ID>
NP0215158

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(C)C(=O)OC2C(OC(=O)C3=CN(C)C(=O)C=C3)C(O)C3(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4C(OC(C)=O)C3(OC4(C)COC(=O)C3=CC=CN=C13)C2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C41H48N2O18/c1-18-19(2)35(50)60-33-30(59-36(51)24-12-13-26(48)43(9)15-24)31(49)40(17-54-20(3)44)34(58-23(6)47)29(56-21(4)45)27-32(57-22(5)46)41(40,39(33,8)53)61-38(27,7)16-55-37(52)25-11-10-14-42-28(18)25/h10-15,18-19,27,29-34,49,53H,16-17H2,1-9H3

> <INCHI_KEY>
GEQVEDBUJSREGY-UHFFFAOYSA-N

> <FORMULA>
C41H48N2O18

> <MOLECULAR_WEIGHT>
856.831

> <EXACT_MASS>
856.290212714

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
83.65284689246405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
21,22,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
-0.5518334300000013

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.486220377911653

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.64767096029178

> <JCHEM_PKA_STRONGEST_BASIC>
2.6118358573682277

> <JCHEM_POLAR_SURFACE_AREA>
266.98999999999995

> <JCHEM_REFRACTIVITY>
199.94260000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21,22,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      16.896   6.815   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.938   5.524   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.863   4.268   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.212   5.138   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.013   2.711   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      18.548   2.832   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      19.420   1.562   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.757   0.173   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.221   0.052   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.350   1.321   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.082   0.351   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      15.632  -1.173   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      13.635  -0.263   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.120  -0.721   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.531  -0.497   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.741  -2.048   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.242   0.960   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.160   2.164   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.427   0.987   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.025   1.343   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.586  -0.432   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.666  -2.042   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.971  -0.115   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.883  -0.222   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.432   0.551   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.438  -1.097   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.167  -2.841   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.708  -4.396   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.846  -3.763   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.352   2.167   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.525   2.021   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.876   1.480   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.792   0.275   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.350   2.033   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.769   3.005   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.286   4.327   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.000   5.564   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.413   6.167   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.879   5.728   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.600   7.552   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.910   4.583   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.247   6.008   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.298   5.297   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.904   6.892   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.163   8.358   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.801   9.219   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.982   9.711   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.098  10.972   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       9.748  12.368   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       8.864  13.629   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.282  12.503   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      11.932  13.899   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      12.166  11.242   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.516   9.846   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.646   4.506   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      12.997   5.355   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      14.443   5.975   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      14.807   7.544   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      11.522   2.958   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.057   3.374   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      11.995   1.703   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   57                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   24                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   35   59                                             
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   15   25                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   18   36   41                                             
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   35   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   55                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   54                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   47                                                       
CONECT   55   43   56   59                                                  
CONECT   56   55   57                                                       
CONECT   57   56    2   58                                                  
CONECT   58   57                                                            
CONECT   59   55   18   60   61                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  132    0
END

View in JSmol

Synonyms

Value	Source
21,22,24-Tris(acetyloxy)-20-[(acetyloxy)methyl]-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0,.0,.0,]pentacosa-7(12),8,10-trien-18-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid	Generator
21,22,24-Tris(acetyloxy)-20-[(acetyloxy)methyl]-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7(12),8,10-trien-18-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid	Generator

Chemical Formula

C₄₁H₄₈N₂O₁₈

Average Mass

856.8310 Da

Monoisotopic Mass

856.29021 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C(C)C(=O)OC2C(OC(=O)C3=CN(C)C(=O)C=C3)C(O)C3(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4C(OC(C)=O)C3(OC4(C)COC(=O)C3=CC=CN=C13)C2(C)O

InChI Identifier

InChI=1S/C41H48N2O18/c1-18-19(2)35(50)60-33-30(59-36(51)24-12-13-26(48)43(9)15-24)31(49)40(17-54-20(3)44)34(58-23(6)47)29(56-21(4)45)27-32(57-22(5)46)41(40,39(33,8)53)61-38(27,7)16-55-37(52)25-11-10-14-42-28(18)25/h10-15,18-19,27,29-34,49,53H,16-17H2,1-9H3

InChI Key

GEQVEDBUJSREGY-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
18-oxosteroid
Oxosteroid
Steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
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

Property	Value	Source
logP	1.87	ALOGPS
logP	-0.55	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.65	ChemAxon
pKa (Strongest Basic)	2.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	266.99 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	199.94 m³·mol⁻¹	ChemAxon
Polarizability	83.65 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85125132

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 21,22,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate (NP0215158)

MOL for NP0215158 (21,22,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D MOL for NP0215158 (21,22,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D SDF for NP0215158 (21,22,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D-SDF for NP0215158 (21,22,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

PDB for NP0215158 (21,22,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D PDB for NP0215158 (21,22,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

SMILES for NP0215158 (21,22,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

INCHI for NP0215158 (21,22,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

Structure for NP0215158 (21,22,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)

3D Structure for NP0215158 (21,22,24-tris(acetyloxy)-20-[(acetyloxy)methyl]-19,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-18-yl 1-methyl-6-oxopyridine-3-carboxylate)