NP-MRD: Showing NP-Card for (1r,2s,3s,4r,6s,8s,10s,11r,12r,13s,14s,15r,16r,17s,18r,21s,22s,25r)-4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacosan-11-yl acetate (NP0267091)

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Record Information

Version

2.0

Created at

2022-09-08 11:45:38 UTC

Updated at

2022-09-08 11:45:38 UTC

NP-MRD ID

NP0267091

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3s,4r,6s,8s,10s,11r,12r,13s,14s,15r,16r,17s,18r,21s,22s,25r)-4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacosan-11-yl acetate

Description

SCHEMBL19538626 belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. (1r,2s,3s,4r,6s,8s,10s,11r,12r,13s,14s,15r,16r,17s,18r,21s,22s,25r)-4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacosan-11-yl acetate is found in Tacca plantaginea. Based on a literature review very few articles have been published on SCHEMBL19538626.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082213452D          

 50 56  0  0  1  0            999 V2000
    3.8949    4.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974    4.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852    4.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    2.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136    2.3486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3947    1.5730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8635    0.9418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0512    1.0862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4004    0.5792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3417   -0.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409   -1.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836   -0.1420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8839    0.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -0.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249    0.6809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8101    0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4633    1.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3734    2.4285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6019    3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    1.8342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7171    1.0415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7702    1.8618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4095    2.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    2.4930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0203    3.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515    3.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5504    1.9154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2069    1.4286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9259    2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  6  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
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 13 16  1  0  0  0  0
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 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24  9  1  1  0  0  0
 16 24  1  0  0  0  0
 23 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 37  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 43 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
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 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 44 49  1  0  0  0  0
 39 49  1  0  0  0  0
  6 49  1  0  0  0  0
 49 50  1  6  0  0  0
M  END

     RDKit          3D

 96102  0  0  0  0  0  0  0  0999 V2000
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 28 29  1  0
 29 30  1  0
 29 31  2  0
 27 25  1  0
 25 26  1  1
 25 23  1  0
 23 21  1  0
 13 16  1  0
 25  8  1  0
 23 24  1  0
  6  7  1  0
 49 39  1  0
 43 41  1  0
 22 69  1  0
 22 70  1  0
 22 71  1  0
 21 68  1  1
 20 66  1  0
 20 67  1  0
 17 63  1  0
 17 64  1  0
 17 65  1  0
 24 73  1  1
  9 58  1  1
 14 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
  8 57  1  6
  7 56  1  1
 32 81  1  6
 35 82  1  0
 35 83  1  0
 35 84  1  0
 39 85  1  6
 40 86  1  0
 40 87  1  0
 41 88  1  1
 43 89  1  1
 44 90  1  6
 47 91  1  0
 47 92  1  0
 47 93  1  0
 50 94  1  0
 50 95  1  0
 50 96  1  0
  6 55  1  6
  5 54  1  6
  1 51  1  0
  1 52  1  0
  1 53  1  0
 27 77  1  1
 30 78  1  0
 30 79  1  0
 30 80  1  0
 26 74  1  0
 26 75  1  0
 26 76  1  0
 23 72  1  6
M  END


  Mrv1652309082213452D          

 50 56  0  0  1  0            999 V2000
    3.8949    4.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974    4.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852    4.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    2.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136    2.3486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3947    1.5730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8635    0.9418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0512    1.0862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4004    0.5792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3417   -0.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5997   -0.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409   -1.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836   -0.1420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8839    0.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -0.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249    0.6809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8101    0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559    1.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633    1.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    2.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734    2.4285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6019    3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    1.8342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7171    1.0415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7702    1.8618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4095    2.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    2.4930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0203    3.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515    3.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704    4.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637    3.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    0.1661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6134   -0.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944   -1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7067   -1.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632   -1.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    0.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379   -0.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880    0.6529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3003    0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315    1.1398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3627    1.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504    1.9154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7381    2.0598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4571    2.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9883    3.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072    4.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8005    3.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069    1.4286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9259    2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  6  0  0  0
  9 10  1  1  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  6  0  0  0
 13 15  1  1  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24  9  1  1  0  0  0
 16 24  1  0  0  0  0
 23 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 37  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 43 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 44 49  1  0  0  0  0
 39 49  1  0  0  0  0
  6 49  1  0  0  0  0
 49 50  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0267091

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC(=O)[C@@]2(C)[C@@H]3[C@H](OC(=O)[C@@]2(C)O)[C@H]2[C@@H]4[C@@H](OC(C)=O)C(=O)[C@H]5C[C@@H]6O[C@@H]6[C@H](OC(C)=O)[C@]5(C)[C@H]4[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H]13

> <INCHI_IDENTIFIER>
InChI=1S/C36H46O14/c1-12-10-19(41)35(8)24-21(12)34(7)22(28(24)50-32(43)36(35,9)44)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(25(42)27(20)45-13(2)37)11-18-26(49-18)30(33)47-15(4)39/h12,17-18,20-24,26-31,44H,10-11H2,1-9H3/t12-,17-,18+,20+,21+,22-,23-,24+,26+,27-,28-,29+,30+,31+,33+,34-,35+,36-/m1/s1

> <INCHI_KEY>
RXQVUONAHNHYNF-XSUQWDDVSA-N

> <FORMULA>
C36H46O14

> <MOLECULAR_WEIGHT>
702.75

> <EXACT_MASS>
702.288756161

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
70.37939185035327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,4R,6S,8S,10S,11R,12R,13S,14S,15R,16R,17S,18R,21S,22S,25R)-4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0^{2,16}.0^{3,13}.0^{6,12}.0^{8,10}.0^{21,25}]pentacosan-11-yl acetate

> <JCHEM_LOGP>
0.9045956339999986

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.056935484329415

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.01531915472004

> <JCHEM_PKA_STRONGEST_BASIC>
-4.104282135785675

> <JCHEM_POLAR_SURFACE_AREA>
198.4

> <JCHEM_REFRACTIVITY>
164.76679999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4R,6S,8S,10S,11R,12R,13S,14S,15R,16R,17S,18R,21S,22S,25R)-4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0^{2,16}.0^{3,13}.0^{6,12}.0^{8,10}.0^{21,25}]pentacosan-11-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       7.271   8.189   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.155   7.652   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.639   7.921   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.804   5.562   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.812   4.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.337   2.936   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.345   1.758   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.829   2.028   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.614   1.081   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.504  -0.455   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.119  -1.128   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.010  -2.664   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.156  -0.265   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.650   0.110   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.785  -1.671   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.047   1.271   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.512   0.798   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.224   2.683   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.731   2.366   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.798   4.163   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.697   4.533   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.124   6.013   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.765   3.424   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.339   1.944   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.304   3.475   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.631   4.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.296   4.654   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.771   6.102   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.763   7.280   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.238   8.728   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.279   7.010   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.870   0.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.878  -0.868   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.403  -2.316   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.919  -2.586   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.411  -3.494   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.386   0.041   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.911  -1.407   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.378   1.219   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.894   0.949   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.885   2.128   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.877   3.306   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.361   3.575   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.845   3.845   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.320   5.293   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.311   6.471   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.787   7.919   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.828   6.202   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       7.853   2.667   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.328   4.115   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7   49                                                  
CONECT    7    6    8   32                                                  
CONECT    8    7    9   25                                                  
CONECT    9    8   10   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17   18   24                                             
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23    9   16                                                  
CONECT   25   23    8   26   27                                             
CONECT   26   25                                                            
CONECT   27   25    5   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    7   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   49                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41   43                                                       
CONECT   43   42   41   44                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   44   39    6   50                                             
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₆O₁₄

Average Mass

702.7500 Da

Monoisotopic Mass

702.28876 Da

IUPAC Name

(1R,2S,3S,4R,6S,8S,10S,11R,12R,13S,14S,15R,16R,17S,18R,21S,22S,25R)-4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0^{2,16}.0^{3,13}.0^{6,12}.0^{8,10}.0^{21,25}]pentacosan-11-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC(=O)[C@@]2(C)[C@@H]3[C@H](OC(=O)[C@@]2(C)O)[C@H]2[C@@H]4[C@@H](OC(C)=O)C(=O)[C@H]5C[C@@H]6O[C@@H]6[C@H](OC(C)=O)[C@]5(C)[C@H]4[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H]13

InChI Identifier

InChI=1S/C36H46O14/c1-12-10-19(41)35(8)24-21(12)34(7)22(28(24)50-32(43)36(35,9)44)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(25(42)27(20)45-13(2)37)11-18-26(49-18)30(33)47-15(4)39/h12,17-18,20-24,26-31,44H,10-11H2,1-9H3/t12-,17-,18+,20+,21+,22-,23-,24+,26+,27-,28-,29+,30+,31+,33+,34-,35+,36-/m1/s1

InChI Key

RXQVUONAHNHYNF-XSUQWDDVSA-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

Species Name	Source	Reference
Tacca plantaginea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
Steroid ester
Oxosteroid
6-oxosteroid
Pentacarboxylic acid or derivatives
Delta valerolactone
Delta_valerolactone
Oxepane
Alpha-acyloxy ketone
Oxane
Tertiary alcohol
Lactone
Ketone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.9	ChemAxon
pKa (Strongest Acidic)	12.02	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	198.4 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	164.77 m³·mol⁻¹	ChemAxon
Polarizability	70.38 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

113062730

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132076228

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3s,4r,6s,8s,10s,11r,12r,13s,14s,15r,16r,17s,18r,21s,22s,25r)-4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacosan-11-yl acetate (NP0267091)

MOL for NP0267091 ((1r,2s,3s,4r,6s,8s,10s,11r,12r,13s,14s,15r,16r,17s,18r,21s,22s,25r)-4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacosan-11-yl acetate)

3D MOL for NP0267091 ((1r,2s,3s,4r,6s,8s,10s,11r,12r,13s,14s,15r,16r,17s,18r,21s,22s,25r)-4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacosan-11-yl acetate)

3D SDF for NP0267091 ((1r,2s,3s,4r,6s,8s,10s,11r,12r,13s,14s,15r,16r,17s,18r,21s,22s,25r)-4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacosan-11-yl acetate)

3D-SDF for NP0267091 ((1r,2s,3s,4r,6s,8s,10s,11r,12r,13s,14s,15r,16r,17s,18r,21s,22s,25r)-4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacosan-11-yl acetate)

PDB for NP0267091 ((1r,2s,3s,4r,6s,8s,10s,11r,12r,13s,14s,15r,16r,17s,18r,21s,22s,25r)-4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacosan-11-yl acetate)

3D PDB for NP0267091 ((1r,2s,3s,4r,6s,8s,10s,11r,12r,13s,14s,15r,16r,17s,18r,21s,22s,25r)-4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacosan-11-yl acetate)

SMILES for NP0267091 ((1r,2s,3s,4r,6s,8s,10s,11r,12r,13s,14s,15r,16r,17s,18r,21s,22s,25r)-4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacosan-11-yl acetate)

INCHI for NP0267091 ((1r,2s,3s,4r,6s,8s,10s,11r,12r,13s,14s,15r,16r,17s,18r,21s,22s,25r)-4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacosan-11-yl acetate)

Structure for NP0267091 ((1r,2s,3s,4r,6s,8s,10s,11r,12r,13s,14s,15r,16r,17s,18r,21s,22s,25r)-4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacosan-11-yl acetate)

3D Structure for NP0267091 ((1r,2s,3s,4r,6s,8s,10s,11r,12r,13s,14s,15r,16r,17s,18r,21s,22s,25r)-4,14,15-tris(acetyloxy)-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.0²,¹⁶.0³,¹³.0⁶,¹².0⁸,¹⁰.0²¹,²⁵]pentacosan-11-yl acetate)