NP-MRD: Showing NP-Card for 7-O-benzoyl-5,7-dideacetylwilformine (NP0036481)

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Record Information

Version

1.0

Created at

2021-06-20 19:38:36 UTC

Updated at

2021-06-30 00:08:09 UTC

NP-MRD ID

NP0036481

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-O-benzoyl-5,7-dideacetylwilformine

Provided By

JEOL Database JEOL Logo

Description

7-O-benzoyl-5,7-dideacetylwilformine is found in Tripterygium wilfordii. It was first documented in 2012 (Luo, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121383D          

106111  0  0  0  0            999 V2000
    3.5520    4.2548    1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    3.7280    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    4.1870   -1.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732    2.6741    0.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463    2.0486   -0.5211 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6461    0.6366   -0.0833 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8714   -0.3604   -0.1460 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0801    0.2515    0.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296   -0.5904    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    0.1943    1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357   -1.8073    0.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -0.9511   -1.5707 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8764    0.0311   -2.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442   -0.4553   -3.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -1.6296   -3.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802    0.6416   -4.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3020    1.9771   -3.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0146    2.9679   -4.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8098    2.6314   -5.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8954    1.3045   -5.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833    0.3116   -5.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467   -1.3397   -2.3298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0073   -0.0836   -2.4693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0095   -0.3096   -3.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049    0.0650   -1.0120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7035   -1.3442   -0.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   -2.2642   -1.5132 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6543   -3.3897   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -2.9587   -2.3688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8773   -3.9815   -1.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034   -3.5553   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255   -2.4550   -0.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756   -4.6364    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -5.7694   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989   -6.7821    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339   -6.6194    1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164   -5.5344    2.3068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379   -4.5419    1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993   -3.3871    2.0938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1526   -2.5855    3.0865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2534   -1.7368    2.4272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4600   -1.6262    3.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   -0.3390    2.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404    0.6930    2.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -0.3748    1.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424    0.9174    0.6395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2252    1.4226    1.5828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0173    2.8285    1.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    3.6076    2.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617    5.0382    1.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280    3.2216    3.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793    0.6063    1.3865 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0854    1.0177    2.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690    0.4992    3.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530    1.0375    4.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -0.3189    3.9390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874    0.7997   -0.8503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9944    2.1696   -1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684    0.0178   -1.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    3.4781    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    4.5889    1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383    5.1077    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    2.7355   -0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    1.9783   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -1.1803    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   -0.4935    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6235    0.7815    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9154    0.8459    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910   -1.8277   -1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924    2.2697   -2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9451    4.0033   -3.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3624    3.4048   -5.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5151    1.0420   -6.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570   -0.7211   -5.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -1.7747   -3.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471    0.7874   -2.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942   -0.1406   -3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -4.1270   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774   -3.0516   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -3.9032   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -2.2773   -2.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356   -3.4729   -3.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092   -5.8586   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7964   -7.6747    0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3163   -7.3804    2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -3.8175    2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8530   -2.7244    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947   -3.2817    3.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836   -1.9312    3.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186   -2.1917    1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8907   -2.6138    3.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2445   -1.0024    2.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803   -1.1782    4.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    1.6181    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636    1.2999    2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    5.1253    1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    5.4112    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1471    5.6403    2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661   -0.4406    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    2.1255    4.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084    0.5845    4.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    0.7959    5.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    3.0048   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053    2.1700   -2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474    2.4110   -1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274   -0.8066   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
 46 45  1  0  0  0  0
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M  END

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
    3.5520    4.2548    1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    3.7280    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    4.1870   -1.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732    2.6741    0.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463    2.0486   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    0.6366   -0.0833 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0801    0.2515    0.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296   -0.5904    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    0.1943    1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202121383D          

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M  END
> <DATABASE_ID>
NP0036481

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@@]2([H])[C@@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]4([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C5=NC([H])=C([H])C([H])=C5C(=O)OC([H])([H])[C@@]2(O[C@]13[C@]4(O[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H47NO17/c1-20-15-16-27-26(14-11-17-42-27)37(50)53-18-38(6)28-29(57-36(49)25-12-9-8-10-13-25)33(55-23(4)45)40(19-52-21(2)43)34(56-24(5)46)30(54-22(3)44)32(58-35(20)48)39(7,51)41(40,59-38)31(28)47/h8-14,17,20,28-34,47,51H,15-16,18-19H2,1-7H3/t20-,28-,29-,30+,31-,32+,33-,34+,38+,39+,40-,41+/m1/s1

> <INCHI_KEY>
NRZDJFJNSALFAL-AKILKSHPSA-N

> <FORMULA>
C41H47NO17

> <MOLECULAR_WEIGHT>
825.817

> <EXACT_MASS>
825.284399057

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
81.64174926308962

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,15R,18S,19R,20R,21R,22S,23R,24S,25R,26S)-19,20,22-tris(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-23-yl benzoate

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.2716525096666635

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.646962615544219

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.664455343878451

> <JCHEM_PKA_STRONGEST_BASIC>
2.7173916795629203

> <JCHEM_POLAR_SURFACE_AREA>
246.67999999999995

> <JCHEM_REFRACTIVITY>
194.34210000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,15R,18S,19R,20R,21R,22S,23R,24S,25R,26S)-19,20,22-tris(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-23-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
    3.5520    4.2548    1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    3.7280    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6461    0.6366   -0.0833 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0801    0.2515    0.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296   -0.5904    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    0.1943    1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357   -1.8073    0.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8129   -0.3748    1.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424    0.9174    0.6395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2252    1.4226    1.5828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0173    2.8285    1.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    3.6076    2.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617    5.0382    1.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280    3.2216    3.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793    0.6063    1.3865 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0854    1.0177    2.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690    0.4992    3.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530    1.0375    4.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1295   -0.3189    3.9390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874    0.7997   -0.8503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9944    2.1696   -1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684    0.0178   -1.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    3.4781    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070    4.5889    1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383    5.1077    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    2.7355   -0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6255   -1.1803    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47 48  1  0
 34 35  1  0
  7  8  1  0
 12  7  1  0
 22 75  1  6
 27 29  1  0
 35 36  2  0
 23 24  1  0
 22 23  1  0
  8  9  1  0
 36 37  1  0
  9 10  1  0
 23 25  1  0
 53 54  1  0
 37 38  2  0
 54 55  1  0
  6  7  1  0
  9 11  2  0
 38 33  1  0
 54 56  2  0
 33 34  2  0
 57 59  1  6
  6 52  1  0
 57 58  1  0
 33 31  1  0
 48 49  1  0
 25 57  1  0
 49 51  2  0
 31 30  1  0
 49 50  1  0
 57 46  1  0
  6  5  1  6
 30 29  1  0
  5  4  1  0
 46 47  1  0
  4  2  1  0
 31 32  2  0
  2  1  1  0
 47 52  1  0
  2  3  2  0
 38 39  1  0
 27 28  1  1
 22 27  1  0
 12 13  1  0
 39 40  1  0
 13 14  1  0
  6 25  1  0
 14 16  1  0
 40 41  1  0
 14 15  2  0
 25 26  1  1
 16 17  2  0
 41 43  1  0
 17 18  1  0
 43 45  1  0
 18 19  2  0
 27 26  1  0
 19 20  1  0
 43 44  2  0
 20 21  2  0
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 12 69  1  1
 23 76  1  6
  7 65  1  1
 46 94  1  6
 47 95  1  1
 52 99  1  1
 34 83  1  0
 35 84  1  0
 36 85  1  0
 29 81  1  0
 29 82  1  0
 39 86  1  0
 39 87  1  0
 40 88  1  0
 40 89  1  0
 41 90  1  6
 42 91  1  0
 42 92  1  0
 42 93  1  0
 24 77  1  0
 10 66  1  0
 10 67  1  0
 10 68  1  0
 55100  1  0
 55101  1  0
 55102  1  0
 59106  1  0
 58103  1  0
 58104  1  0
 58105  1  0
 50 96  1  0
 50 97  1  0
 50 98  1  0
  5 63  1  0
  5 64  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
 28 78  1  0
 28 79  1  0
 28 80  1  0
 17 70  1  0
 18 71  1  0
 19 72  1  0
 20 73  1  0
 21 74  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.552   4.255   1.167  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.715   3.728   0.043  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.704   4.187  -1.090  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.973   2.674   0.472  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.146   2.049  -0.521  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.646   0.637  -0.083  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.871  -0.360  -0.146  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.080   0.252   0.362  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.030  -0.590   0.850  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.212   0.194   1.326  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.936  -1.807   0.900  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.143  -0.951  -1.571  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.876   0.031  -2.346  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.644  -0.455  -3.355  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.729  -1.630  -3.676  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.380   0.642  -4.039  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.302   1.977  -3.623  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.015   2.968  -4.302  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.810   2.631  -5.397  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.895   1.305  -5.816  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.183   0.312  -5.139  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.847  -1.340  -2.330  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.007  -0.084  -2.469  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.010  -0.310  -3.454  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.505   0.065  -1.012  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.704  -1.344  -0.572  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.080  -2.264  -1.513  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.654  -3.390  -0.754  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.193  -2.959  -2.369  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.877  -3.982  -1.603  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.903  -3.555  -0.833  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.426  -2.455  -0.822  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.276  -4.636   0.082  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.912  -5.769  -0.432  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.299  -6.782   0.438  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.034  -6.619   1.786  0.00  0.00           C+0
HETATM   37  N   UNK     0      -3.416  -5.534   2.307  0.00  0.00           N+0
HETATM   38  C   UNK     0      -3.038  -4.542   1.455  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.299  -3.387   2.094  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.153  -2.586   3.087  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.253  -1.737   2.427  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.460  -1.626   3.366  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.750  -0.339   2.091  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.140   0.693   2.621  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.813  -0.375   1.099  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.342   0.917   0.640  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.225   1.423   1.583  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.017   2.829   1.330  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.650   3.608   2.385  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.562   5.038   1.948  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.428   3.222   3.522  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.079   0.606   1.387  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.085   1.018   2.335  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.969   0.499   3.591  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.053   1.038   4.472  0.00  0.00           C+0
HETATM   56  O   UNK     0       0.130  -0.319   3.939  0.00  0.00           O+0
HETATM   57  C   UNK     0      -1.887   0.800  -0.850  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.994   2.170  -1.549  0.00  0.00           C+0
HETATM   59  O   UNK     0      -2.868   0.018  -1.577  0.00  0.00           O+0
HETATM   60  H   UNK     0       4.239   3.478   1.513  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.907   4.589   1.984  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.138   5.108   0.814  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.330   2.736  -0.710  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.707   1.978  -1.456  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.626  -1.180   0.534  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.984  -0.494   1.682  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.624   0.782   0.501  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.915   0.846   2.151  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.791  -1.828  -1.454  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.692   2.270  -2.773  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.945   4.003  -3.976  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.362   3.405  -5.925  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.515   1.042  -6.670  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.257  -0.721  -5.476  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.085  -1.775  -3.306  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.547   0.787  -2.822  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.894  -0.141  -3.058  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.063  -4.127  -1.454  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.477  -3.052  -0.127  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.015  -3.903  -0.056  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.946  -2.277  -2.763  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.736  -3.473  -3.221  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.109  -5.859  -1.497  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.796  -7.675   0.075  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.316  -7.380   2.509  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.450  -3.817   2.641  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.853  -2.724   1.351  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.595  -3.282   3.811  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.484  -1.931   3.661  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.619  -2.192   1.501  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.891  -2.614   3.562  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.245  -1.002   2.923  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.180  -1.178   4.326  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.189   1.618   0.657  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.564   1.300   2.618  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.103   5.125   1.085  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.559   5.411   1.703  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.147   5.640   2.761  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.166  -0.441   1.611  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.107   2.126   4.380  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.008   0.585   4.197  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.825   0.796   5.514  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.602   3.005  -0.973  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.505   2.170  -2.528  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.047   2.411  -1.746  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.027  -0.807  -1.053  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   63   64                                             
CONECT    6    7   52    5   25                                             
CONECT    7    8   12    6   65                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   66   67   68                                             
CONECT   11    9                                                            
CONECT   12   22    7   13   69                                             
CONECT   13   12   14                                                       
CONECT   14   13   16   15                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18   70                                                  
CONECT   18   17   19   71                                                  
CONECT   19   18   20   72                                                  
CONECT   20   19   21   73                                                  
CONECT   21   20   16   74                                                  
CONECT   22   12   75   23   27                                             
CONECT   23   24   22   25   76                                             
CONECT   24   23   77                                                       
CONECT   25   23   57    6   26                                             
CONECT   26   25   27                                                       
CONECT   27   29   28   22   26                                             
CONECT   28   27   78   79   80                                             
CONECT   29   27   30   81   82                                             
CONECT   30   31   29                                                       
CONECT   31   33   30   32                                                  
CONECT   32   31                                                            
CONECT   33   38   34   31                                                  
CONECT   34   35   33   83                                                  
CONECT   35   34   36   84                                                  
CONECT   36   35   37   85                                                  
CONECT   37   36   38                                                       
CONECT   38   37   33   39                                                  
CONECT   39   38   40   86   87                                             
CONECT   40   39   41   88   89                                             
CONECT   41   42   40   43   90                                             
CONECT   42   41   91   92   93                                             
CONECT   43   41   45   44                                                  
CONECT   44   43                                                            
CONECT   45   46   43                                                       
CONECT   46   45   57   47   94                                             
CONECT   47   48   46   52   95                                             
CONECT   48   47   49                                                       
CONECT   49   48   51   50                                                  
CONECT   50   49   96   97   98                                             
CONECT   51   49                                                            
CONECT   52   53    6   47   99                                             
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54  100  101  102                                             
CONECT   56   54                                                            
CONECT   57   59   58   25   46                                             
CONECT   58   57  103  104  105                                             
CONECT   59   57  106                                                       
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    5                                                            
CONECT   64    5                                                            
CONECT   65    7                                                            
CONECT   66   10                                                            
CONECT   67   10                                                            
CONECT   68   10                                                            
CONECT   69   12                                                            
CONECT   70   17                                                            
CONECT   71   18                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   39                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   40                                                            
CONECT   90   41                                                            
CONECT   91   42                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   46                                                            
CONECT   95   47                                                            
CONECT   96   50                                                            
CONECT   97   50                                                            
CONECT   98   50                                                            
CONECT   99   52                                                            
CONECT  100   55                                                            
CONECT  101   55                                                            
CONECT  102   55                                                            
CONECT  103   58                                                            
CONECT  104   58                                                            
CONECT  105   58                                                            
CONECT  106   59                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  222    0
END

RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
    3.5520    4.2548    1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    3.7280    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    4.1870   -1.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732    2.6741    0.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463    2.0486   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    0.6366   -0.0833 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8714   -0.3604   -0.1460 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0801    0.2515    0.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296   -0.5904    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    0.1943    1.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357   -1.8073    0.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -0.9511   -1.5707 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8764    0.0311   -2.3459 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442   -0.4553   -3.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -1.6296   -3.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3802    0.6416   -4.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3020    1.9771   -3.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0146    2.9679   -4.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8098    2.6314   -5.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8954    1.3045   -5.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833    0.3116   -5.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467   -1.3397   -2.3298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0073   -0.0836   -2.4693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0095   -0.3096   -3.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049    0.0650   -1.0120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7035   -1.3442   -0.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   -2.2642   -1.5132 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6543   -3.3897   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -2.9587   -2.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773   -3.9815   -1.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034   -3.5553   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255   -2.4550   -0.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756   -4.6364    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₇NO₁₇

Average Mass

825.8170 Da

Monoisotopic Mass

825.28440 Da

IUPAC Name

(1S,3R,15R,18S,19R,20R,21R,22S,23R,24S,25R,26S)-19,20,22-tris(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-23-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@@]2([H])[C@@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]4([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C5=NC([H])=C([H])C([H])=C5C(=O)OC([H])([H])[C@@]2(O[C@]13[C@]4(O[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C41H47NO17/c1-20-15-16-27-26(14-11-17-42-27)37(50)53-18-38(6)28-29(57-36(49)25-12-9-8-10-13-25)33(55-23(4)45)40(19-52-21(2)43)34(56-24(5)46)30(54-22(3)44)32(58-35(20)48)39(7,51)41(40,59-38)31(28)47/h8-14,17,20,28-34,47,51H,15-16,18-19H2,1-7H3/t20-,28-,29-,30+,31-,32+,33-,34+,38+,39+,40-,41+/m1/s1

InChI Key

NRZDJFJNSALFAL-AKILKSHPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tripterygium wilfordii	JEOL database	Luo, Y., et al, J. Nat. Prod. 75, 98 (2012)

Chemical Taxonomy

Classification

Not classified

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	2.26	ALOGPS
logP	1.27	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.66	ChemAxon
pKa (Strongest Basic)	2.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	246.68 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	194.34 m³·mol⁻¹	ChemAxon
Polarizability	81.64 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

Not Available

References

General References

Luo, Y., et al. (2012). Luo, Y., et al, J. Nat. Prod. 75, 98 (2012). J. Nat. Prod..

Showing NP-Card for 7-O-benzoyl-5,7-dideacetylwilformine (NP0036481)

MOL for NP0036481 (7-O-benzoyl-5,7-dideacetylwilformine)

3D MOL for NP0036481 (7-O-benzoyl-5,7-dideacetylwilformine)

3D SDF for NP0036481 (7-O-benzoyl-5,7-dideacetylwilformine)

3D-SDF for NP0036481 (7-O-benzoyl-5,7-dideacetylwilformine)

PDB for NP0036481 (7-O-benzoyl-5,7-dideacetylwilformine)

3D PDB for NP0036481 (7-O-benzoyl-5,7-dideacetylwilformine)

SMILES for NP0036481 (7-O-benzoyl-5,7-dideacetylwilformine)

INCHI for NP0036481 (7-O-benzoyl-5,7-dideacetylwilformine)

Structure for NP0036481 (7-O-benzoyl-5,7-dideacetylwilformine)

3D Structure for NP0036481 (7-O-benzoyl-5,7-dideacetylwilformine)