NP-MRD: Showing NP-Card for 16beta-acetoxy-22,25-epoxy-24-methyl-3alpha,11beta,20-trihydroxy-5alpha-f+ (NP0041000)

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Record Information

Version

2.0

Created at

2021-06-20 23:01:44 UTC

Updated at

2021-06-30 00:15:15 UTC

NP-MRD ID

NP0041000

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16beta-acetoxy-22,25-epoxy-24-methyl-3alpha,11beta,20-trihydroxy-5alpha-f+

Provided By

JEOL Database JEOL Logo

Description

16beta-acetoxy-22,25-epoxy-24-methyl-3alpha,11beta,20-trihydroxy-5alpha-f+ is found in Isis hippuris. 16beta-acetoxy-22,25-epoxy-24-methyl-3alpha,11beta,20-trihydroxy-5alpha-f+ was first documented in 2011 (Chen, W.-H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101013D          

 84 88  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -2.3325    0.6446   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -1.6995   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418   -1.7654   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -2.3560   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421    0.9433    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535   -0.4654    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774    1.0247    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593   -0.3401    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -2.4951    2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982    1.3813    3.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073   -0.0907    5.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603    1.9890    6.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831    2.2359    6.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    1.2302    7.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -0.0944    6.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -1.3276    5.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    0.2920    5.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189   -2.3933    6.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -1.6448    7.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -2.8502    6.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 23 22  1  0
 22 20  1  0
 29 30  2  0
 13 14  1  0
 30 31  1  0
 17 18  1  6
 15 16  1  0
 11 49  1  1
 13 12  1  0
 23 24  1  6
 23  7  1  0
 12 11  1  0
 17 16  1  0
 17 11  1  0
  7  6  1  0
  6  5  1  0
 25 23  1  0
 31 32  1  0
 19 61  1  1
  8 44  1  6
 25  5  1  0
 33 34  1  1
 31 33  1  0
 17 19  1  0
 26 25  1  0
 11 10  1  0
  7 43  1  1
 10  9  1  0
 25 69  1  1
 26 29  1  0
  9  8  1  0
 26 27  1  0
 19  8  1  0
 26 28  1  1
 33 35  1  0
 20 21  1  0
 15 13  1  0
  5  4  1  0
 33 36  1  0
  4  2  1  0
 36 29  1  0
  2  3  2  0
 19 20  1  0
  2  1  1  0
 30 74  1  0
 31 75  1  1
 32 76  1  0
 32 77  1  0
 32 78  1  0
 34 79  1  0
 34 80  1  0
 34 81  1  0
 35 82  1  0
 35 83  1  0
 35 84  1  0
 15 54  1  0
 15 55  1  0
 13 52  1  6
 12 50  1  0
 12 51  1  0
 16 56  1  0
 16 57  1  0
 10 47  1  0
 10 48  1  0
  9 45  1  0
  9 46  1  0
 22 64  1  0
 22 65  1  0
 20 62  1  6
 14 53  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
  6 41  1  0
  6 42  1  0
  5 40  1  1
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 21 63  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END


  Mrv1652306212101013D          

 84 88  0  0  0  0            999 V2000
    0.8887   -4.0526    3.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -2.6236    3.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -2.0078    3.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763   -2.1250    2.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -0.7448    1.9919 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5454   -0.6300    0.9221 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9401    0.2730   -0.1401 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6195    0.3370   -1.5176 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1119    0.6826   -1.3684 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8021    0.9679   -2.6986 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0509    2.0494   -3.4817 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8327    2.4743   -4.7374 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1153    3.5887   -5.5010 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1458    4.7922   -4.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585    3.2430   -5.7958 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8933    2.8001   -4.5429 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5747    1.6283   -3.7823 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5230    0.3656   -4.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693    1.3970   -2.3871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6633    1.1402   -2.4284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9787    0.0356   -3.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817    0.9173   -1.0286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5497   -0.1524   -0.1836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7739   -1.5637   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608   -0.1236    1.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2100   -0.6799    1.9120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4313   -0.0677    1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201   -2.0873    1.6832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907   -0.4521    3.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781    0.5429    4.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162    0.2668    5.5475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4772    1.4961    6.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.8888    5.5835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3501   -0.4742    5.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399   -2.0008    6.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495   -1.4499    4.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579   -4.4562    4.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -4.1131    4.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8798   -4.6430    2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -0.1584    2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210   -1.6079    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512   -0.1886    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910    1.2952    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -0.6452   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384   -0.1398   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223    1.5622   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850    0.0455   -3.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    1.2989   -2.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145    2.9369   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0002    1.6176   -5.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243    2.8300   -4.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    3.7930   -6.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    5.0171   -4.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    4.1194   -6.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138    2.4545   -6.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233    2.5218   -4.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    3.6622   -3.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    0.4383   -5.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246    0.2108   -5.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -0.5457   -4.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704    2.3509   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575    2.0140   -2.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -0.0652   -3.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664    1.8752   -0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325    0.6446   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -1.6995   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418   -1.7654   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -2.3560   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421    0.9433    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535   -0.4654    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774    1.0247    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593   -0.3401    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -2.4951    2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982    1.3813    3.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073   -0.0907    5.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603    1.9890    6.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831    2.2359    6.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    1.2302    7.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -0.0944    6.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -1.3276    5.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    0.2920    5.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189   -2.3933    6.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -1.6448    7.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -2.8502    6.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 23 22  1  0  0  0  0
 22 20  1  0  0  0  0
 29 30  2  0  0  0  0
 13 14  1  0  0  0  0
 30 31  1  0  0  0  0
 17 18  1  6  0  0  0
 15 16  1  0  0  0  0
 11 49  1  1  0  0  0
 13 12  1  0  0  0  0
 23 24  1  6  0  0  0
 23  7  1  0  0  0  0
 12 11  1  0  0  0  0
 17 16  1  0  0  0  0
 17 11  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
 25 23  1  0  0  0  0
 31 32  1  0  0  0  0
 19 61  1  1  0  0  0
  8 44  1  6  0  0  0
 25  5  1  0  0  0  0
 33 34  1  1  0  0  0
 31 33  1  0  0  0  0
 17 19  1  0  0  0  0
 26 25  1  0  0  0  0
 11 10  1  0  0  0  0
  7 43  1  1  0  0  0
 10  9  1  0  0  0  0
 25 69  1  1  0  0  0
 26 29  1  0  0  0  0
  9  8  1  0  0  0  0
 26 27  1  0  0  0  0
 19  8  1  0  0  0  0
 26 28  1  1  0  0  0
 33 35  1  0  0  0  0
 20 21  1  0  0  0  0
 15 13  1  0  0  0  0
  5  4  1  0  0  0  0
 33 36  1  0  0  0  0
  4  2  1  0  0  0  0
 36 29  1  0  0  0  0
  2  3  2  0  0  0  0
 19 20  1  0  0  0  0
  2  1  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  1  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 13 52  1  6  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 20 62  1  6  0  0  0
 14 53  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  5 40  1  1  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 73  1  0  0  0  0
 21 63  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041000

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])([C@@](O[H])(C5=C([H])[C@]([H])(C([H])([H])[H])C(O5)(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]23[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O6/c1-16-12-24(36-27(16,3)4)30(7,34)26-23(35-17(2)31)14-21-20-9-8-18-13-19(32)10-11-28(18,5)25(20)22(33)15-29(21,26)6/h12,16,18-23,25-26,32-34H,8-11,13-15H2,1-7H3/t16-,18-,19+,20-,21-,22-,23-,25+,26-,28-,29-,30-/m0/s1

> <INCHI_KEY>
LHVZNDUMEYUDJA-KBGDXOIHSA-N

> <FORMULA>
C30H48O6

> <MOLECULAR_WEIGHT>
504.708

> <EXACT_MASS>
504.345089266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
58.14562296937423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,7S,10S,11S,13S,14R,15S,17S)-5,17-dihydroxy-14-[(1R)-1-hydroxy-1-[(4S)-4,5,5-trimethyl-4,5-dihydrofuran-2-yl]ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
2.638861603999998

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.296395455172636

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.460494390774201

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2728852629919699

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
139.41580000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7S,10S,11S,13S,14R,15S,17S)-5,17-dihydroxy-14-[(1R)-1-hydroxy-1-[(4S)-4,5,5-trimethyl-4H-furan-2-yl]ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 88  0  0  0  0  0  0  0  0999 V2000
    0.8887   -4.0526    3.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -2.6236    3.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -2.0078    3.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763   -2.1250    2.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -0.7448    1.9919 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5454   -0.6300    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    0.2730   -0.1401 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6195    0.3370   -1.5176 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1119    0.6826   -1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021    0.9679   -2.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0509    2.0494   -3.4817 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8327    2.4743   -4.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153    3.5887   -5.5010 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1458    4.7922   -4.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5747    1.6283   -3.7823 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5230    0.3656   -4.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693    1.3970   -2.3871 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7739   -1.5637   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608   -0.1236    1.3582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2100   -0.6799    1.9120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4313   -0.0677    1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201   -2.0873    1.6832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907   -0.4521    3.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781    0.5429    4.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162    0.2668    5.5475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4772    1.4961    6.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.8888    5.5835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3501   -0.4742    5.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399   -2.0008    6.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495   -1.4499    4.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579   -4.4562    4.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -4.1131    4.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8798   -4.6430    2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -0.1584    2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210   -1.6079    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512   -0.1886    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910    1.2952    0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -0.6452   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384   -0.1398   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223    1.5622   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850    0.0455   -3.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    1.2989   -2.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145    2.9369   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0002    1.6176   -5.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243    2.8300   -4.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    3.7930   -6.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    5.0171   -4.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    4.1194   -6.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138    2.4545   -6.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233    2.5218   -4.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    3.6622   -3.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    0.4383   -5.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246    0.2108   -5.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -0.5457   -4.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704    2.3509   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575    2.0140   -2.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -0.0652   -3.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2664    1.8752   -0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325    0.6446   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -1.6995   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418   -1.7654   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -2.3560   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421    0.9433    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535   -0.4654    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774    1.0247    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593   -0.3401    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -2.4951    2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982    1.3813    3.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073   -0.0907    5.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603    1.9890    6.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831    2.2359    6.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    1.2302    7.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -0.0944    6.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -1.3276    5.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    0.2920    5.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189   -2.3933    6.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -1.6448    7.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -2.8502    6.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 23 22  1  0
 22 20  1  0
 29 30  2  0
 13 14  1  0
 30 31  1  0
 17 18  1  6
 15 16  1  0
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 12 11  1  0
 17 16  1  0
 17 11  1  0
  7  6  1  0
  6  5  1  0
 25 23  1  0
 31 32  1  0
 19 61  1  1
  8 44  1  6
 25  5  1  0
 33 34  1  1
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 26 25  1  0
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  9  8  1  0
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 19  8  1  0
 26 28  1  1
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 20 21  1  0
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  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.889  -4.053   3.529  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.206  -2.624   3.212  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.157  -2.008   3.673  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.276  -2.125   2.351  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.440  -0.745   1.992  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.545  -0.630   0.922  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.940   0.273  -0.140  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.619   0.337  -1.518  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.112   0.683  -1.368  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.802   0.968  -2.699  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.051   2.049  -3.482  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.833   2.474  -4.737  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.115   3.589  -5.501  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.146   4.792  -4.733  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.659   3.243  -5.796  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.893   2.800  -4.543  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.575   1.628  -3.782  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.523   0.366  -4.681  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.869   1.397  -2.387  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.663   1.140  -2.428  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.979   0.036  -3.264  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.282   0.917  -1.029  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.550  -0.152  -0.184  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.774  -1.564  -0.773  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.861  -0.124   1.358  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.210  -0.680   1.912  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.431  -0.068   1.214  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.320  -2.087   1.683  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.291  -0.452   3.420  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.878   0.543   4.087  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.816   0.267   5.548  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.477   1.496   6.379  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.785  -0.889   5.583  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.350  -0.474   5.937  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.240  -2.001   6.532  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.750  -1.450   4.241  0.00  0.00           O+0
HETATM   37  H   UNK     0       1.658  -4.456   4.194  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.078  -4.113   4.035  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.880  -4.643   2.609  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.698  -0.158   2.883  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.821  -1.608   0.511  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.451  -0.189   1.352  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.991   1.295   0.273  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.559  -0.645  -1.996  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.638  -0.140  -0.870  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.222   1.562  -0.721  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.885   0.046  -3.284  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.828   1.299  -2.497  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.014   2.937  -2.831  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.000   1.618  -5.399  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.824   2.830  -4.430  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.639   3.793  -6.441  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.080   5.017  -4.581  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.150   4.119  -6.216  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.614   2.454  -6.556  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.123   2.522  -4.845  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.790   3.662  -3.871  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.195   0.438  -5.541  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.525   0.211  -5.101  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.801  -0.546  -4.146  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.970   2.351  -1.843  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.157   2.014  -2.868  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.946  -0.065  -3.276  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.266   1.875  -0.493  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.333   0.645  -1.159  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.303  -1.700  -1.748  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.842  -1.765  -0.906  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.371  -2.356  -0.136  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.842   0.943   1.638  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.554  -0.465   0.202  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.377   1.025   1.166  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.359  -0.340   1.733  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.682  -2.495   2.300  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.398   1.381   3.648  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.807  -0.091   5.858  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.560   1.989   6.039  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.283   2.236   6.313  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.357   1.230   7.434  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.275  -0.094   6.961  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.331  -1.328   5.845  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.025   0.292   5.251  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.219  -2.393   6.234  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.306  -1.645   7.565  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.548  -2.850   6.498  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6   25    4   40                                             
CONECT    6    7    5   41   42                                             
CONECT    7    8   23    6   43                                             
CONECT    8    7   44    9   19                                             
CONECT    9   10    8   45   46                                             
CONECT   10   11    9   47   48                                             
CONECT   11   49   12   17   10                                             
CONECT   12   13   11   50   51                                             
CONECT   13   14   12   15   52                                             
CONECT   14   13   53                                                       
CONECT   15   16   13   54   55                                             
CONECT   16   15   17   56   57                                             
CONECT   17   18   16   11   19                                             
CONECT   18   17   58   59   60                                             
CONECT   19   61   17    8   20                                             
CONECT   20   22   21   19   62                                             
CONECT   21   20   63                                                       
CONECT   22   23   20   64   65                                             
CONECT   23   22   24    7   25                                             
CONECT   24   23   66   67   68                                             
CONECT   25   23    5   26   69                                             
CONECT   26   25   29   27   28                                             
CONECT   27   26   70   71   72                                             
CONECT   28   26   73                                                       
CONECT   29   30   26   36                                                  
CONECT   30   29   31   74                                                  
CONECT   31   30   32   33   75                                             
CONECT   32   31   76   77   78                                             
CONECT   33   34   31   35   36                                             
CONECT   34   33   79   80   81                                             
CONECT   35   33   82   83   84                                             
CONECT   36   33   29                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  176    0
END

RDKit          3D

84 88  0  0  0  0  0  0  0  0999 V2000
    0.8887   -4.0526    3.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -2.6236    3.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -2.0078    3.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763   -2.1250    2.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397   -0.7448    1.9919 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5454   -0.6300    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    0.2730   -0.1401 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8327    2.4743   -4.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153    3.5887   -5.5010 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1458    4.7922   -4.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585    3.2430   -5.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7899    3.6622   -3.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    0.4383   -5.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246    0.2108   -5.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8007   -0.5457   -4.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704    2.3509   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1575    2.0140   -2.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -0.0652   -3.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 39  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₆

Average Mass

504.7080 Da

Monoisotopic Mass

504.34509 Da

IUPAC Name

(1S,2S,5R,7S,10S,11S,13S,14R,15S,17S)-5,17-dihydroxy-14-[(1R)-1-hydroxy-1-[(4S)-4,5,5-trimethyl-4,5-dihydrofuran-2-yl]ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate

Traditional Name

(1S,2S,5R,7S,10S,11S,13S,14R,15S,17S)-5,17-dihydroxy-14-[(1R)-1-hydroxy-1-[(4S)-4,5,5-trimethyl-4H-furan-2-yl]ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])([C@@](O[H])(C5=C([H])[C@]([H])(C([H])([H])[H])C(O5)(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]23[H])C1([H])[H]

InChI Identifier

InChI=1S/C30H48O6/c1-16-12-24(36-27(16,3)4)30(7,34)26-23(35-17(2)31)14-21-20-9-8-18-13-19(32)10-11-28(18,5)25(20)22(33)15-29(21,26)6/h12,16,18-23,25-26,32-34H,8-11,13-15H2,1-7H3/t16-,18-,19+,20-,21-,22-,23-,25+,26-,28-,29-,30-/m0/s1

InChI Key

LHVZNDUMEYUDJA-KBGDXOIHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Isis hippuris	JEOL database	Chen, W.-H., et al, Tetrahedron 67, 8116 (2011)

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	3.76	ALOGPS
logP	2.64	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.46	ChemAxon
pKa (Strongest Basic)	-0.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	139.42 m³·mol⁻¹	ChemAxon
Polarizability	58.15 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Chen, W.-H., et al. (2011). Chen, W.-H., et al, Tetrahedron 67, 8116 (2011). Tetrahedron.

Showing NP-Card for 16beta-acetoxy-22,25-epoxy-24-methyl-3alpha,11beta,20-trihydroxy-5alpha-f+ (NP0041000)

MOL for NP0041000 (16beta-acetoxy-22,25-epoxy-24-methyl-3alpha,11beta,20-trihydroxy-5alpha-f+)

3D MOL for NP0041000 (16beta-acetoxy-22,25-epoxy-24-methyl-3alpha,11beta,20-trihydroxy-5alpha-f+)

3D SDF for NP0041000 (16beta-acetoxy-22,25-epoxy-24-methyl-3alpha,11beta,20-trihydroxy-5alpha-f+)

3D-SDF for NP0041000 (16beta-acetoxy-22,25-epoxy-24-methyl-3alpha,11beta,20-trihydroxy-5alpha-f+)

PDB for NP0041000 (16beta-acetoxy-22,25-epoxy-24-methyl-3alpha,11beta,20-trihydroxy-5alpha-f+)

3D PDB for NP0041000 (16beta-acetoxy-22,25-epoxy-24-methyl-3alpha,11beta,20-trihydroxy-5alpha-f+)

SMILES for NP0041000 (16beta-acetoxy-22,25-epoxy-24-methyl-3alpha,11beta,20-trihydroxy-5alpha-f+)

INCHI for NP0041000 (16beta-acetoxy-22,25-epoxy-24-methyl-3alpha,11beta,20-trihydroxy-5alpha-f+)

Structure for NP0041000 (16beta-acetoxy-22,25-epoxy-24-methyl-3alpha,11beta,20-trihydroxy-5alpha-f+)

3D Structure for NP0041000 (16beta-acetoxy-22,25-epoxy-24-methyl-3alpha,11beta,20-trihydroxy-5alpha-f+)