NP-MRD: Showing NP-Card for (1r,2r,3r,4s,5r,6r,7s,9r,10r,11s,14r,15r,16s,24s,26s)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-12-oxo-4-(prop-1-en-2-yl)-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.1⁴,²⁴.1⁵,²⁴.1¹¹,¹⁴.0¹,⁶.0⁷,⁹.0¹¹,²⁶]nonacosan-3-yl acetate (NP0227839)

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Record Information

Version

2.0

Created at

2022-09-06 07:18:12 UTC

Updated at

2022-09-06 07:18:13 UTC

NP-MRD ID

NP0227839

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3r,4s,5r,6r,7s,9r,10r,11s,14r,15r,16s,24s,26s)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-12-oxo-4-(prop-1-en-2-yl)-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.1⁴,²⁴.1⁵,²⁴.1¹¹,¹⁴.0¹,⁶.0⁷,⁹.0¹¹,²⁶]nonacosan-3-yl acetate

Description

(1R,2R,3R,4S,5R,6R,7S,9R,10R,11S,14R,15R,16S,24S,26S)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-12-oxo-4-(prop-1-en-2-yl)-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.1⁴,²⁴.1⁵,²⁴.1¹¹,¹⁴.0¹,⁶.0⁷,⁹.0¹¹,²⁶]Nonacosan-3-yl acetate belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on (1R,2R,3R,4S,5R,6R,7S,9R,10R,11S,14R,15R,16S,24S,26S)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-12-oxo-4-(prop-1-en-2-yl)-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.1⁴,²⁴.1⁵,²⁴.1¹¹,¹⁴.0¹,⁶.0⁷,⁹.0¹¹,²⁶]Nonacosan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062209182D          

 43 50  0  0  1  0            999 V2000
   -0.6906   -0.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761   -0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -1.2290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2345   -1.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -1.6126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4594   -0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330   -0.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470    1.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257    0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464   -0.1503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4701   -0.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749   -0.8383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5186   -1.5820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1651   -2.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9693   -1.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522   -1.0540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3415   -0.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496   -1.9093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -2.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671   -3.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866   -2.9795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4709   -3.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902   -3.4490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4432   -4.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406   -5.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -3.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160   -3.1640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1911   -2.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3338   -2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7348   -2.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021   -1.6884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8854   -1.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966   -0.8560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9832   -0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -0.6599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5486    0.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    0.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    1.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    0.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  6  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  6  0  0  0
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 27 30  1  0  0  0  0
 31 30  1  1  0  0  0
 27 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  1  0  0  0
  6 34  1  1  0  0  0
 32 35  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  1  0  0  0
  6 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END

     RDKit          3D

 87 94  0  0  0  0  0  0  0  0999 V2000
    4.4363    1.9962   -1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401    0.7860   -1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8911   -0.3490   -1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    0.6319   -0.9415 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0098    1.9629   -0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933    1.6955   -1.2866 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0335    3.0547   -1.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0878   -0.3608   -0.3095 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8170   -0.5348    2.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777    0.0659    0.4135 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.5314   -1.2629    3.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  1
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 29 76  1  0
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 32 78  1  6
 33 79  1  6
  3 46  1  0
  3 47  1  0
  3 48  1  0
  1 44  1  0
  1 45  1  0
M  END


  Mrv1652309062209182D          

 43 50  0  0  1  0            999 V2000
   -0.6906   -0.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761   -0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -1.2290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2345   -1.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -1.6126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4594   -0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330   -0.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470    1.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257    0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464   -0.1503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4701   -0.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749   -0.8383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5186   -1.5820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1651   -2.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9693   -1.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522   -1.0540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3415   -0.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496   -1.9093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -2.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671   -3.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8866   -2.9795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4709   -3.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902   -3.4490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4432   -4.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406   -5.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -3.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160   -3.1640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1911   -2.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3338   -2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7348   -2.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021   -1.6884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8854   -1.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966   -0.8560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9832   -0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -0.6599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5486    0.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    0.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    1.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    0.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  6  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 31 30  1  1  0  0  0
 27 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  1  0  0  0
  6 34  1  1  0  0  0
 32 35  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  1  0  0  0
  6 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0227839

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@@H](OC(C)=O)[C@@]2(O[C@@]34CCCCCCC[C@H](C)[C@@H]5[C@@H]6[C@]7(O[C@]5(C)OC7=O)[C@H](O)[C@@]5(CO)O[C@H]5[C@H]([C@H]2O3)[C@]16O4)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O11/c1-15(2)30-22(37-18(5)34)17(4)31-20-23-28(14-33,38-23)25(35)32-21(31)19(27(6,41-32)40-26(32)36)16(3)12-10-8-7-9-11-13-29(42-30,43-31)39-24(20)30/h16-17,19-25,33,35H,1,7-14H2,2-6H3/t16-,17+,19+,20+,21-,22+,23-,24+,25+,27-,28-,29+,30-,31+,32-/m0/s1

> <INCHI_KEY>
SKISMDCNTKLSHQ-ASFKHAACSA-N

> <FORMULA>
C32H44O11

> <MOLECULAR_WEIGHT>
604.693

> <EXACT_MASS>
604.288362237

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
62.4037631755408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4S,5R,6R,7S,9R,10R,11S,14R,15R,16S,24S,26S)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-12-oxo-4-(prop-1-en-2-yl)-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.1^{4,24}.1^{5,24}.1^{11,14}.0^{1,6}.0^{7,9}.0^{11,26}]nonacosan-3-yl acetate

> <JCHEM_LOGP>
3.3791102753333315

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.302536675612533

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.481254219922103

> <JCHEM_PKA_STRONGEST_BASIC>
-3.149766647427005

> <JCHEM_POLAR_SURFACE_AREA>
142.51000000000002

> <JCHEM_REFRACTIVITY>
145.96099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4S,5R,6R,7S,9R,10R,11S,14R,15R,16S,24S,26S)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-12-oxo-4-(prop-1-en-2-yl)-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.1^{4,24}.1^{5,24}.1^{11,14}.0^{1,6}.0^{7,9}.0^{11,26}]nonacosan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.289  -0.596   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.380  -0.949   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.009  -0.276   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.873  -2.294   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.438  -3.178   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.007  -3.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.858  -1.684   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.182  -0.157   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.271   1.078   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.477   2.064   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.026   1.847   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.568   2.117   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.835   1.190   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.433  -0.281   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.478  -1.675   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.420  -1.565   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.568  -2.953   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.775  -3.998   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.276  -2.979   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.057  -1.967   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.971  -0.579   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.172  -3.564   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.106  -4.827   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.392  -5.822   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.255  -5.562   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.346  -6.748   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.955  -6.438   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.427  -8.070   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.236  -9.682   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.772  -7.424   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.510  -5.906   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.090  -4.459   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.490  -4.235   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.372  -4.617   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.857  -3.152   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.519  -2.427   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.474  -1.598   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.569  -0.590   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.960  -1.232   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.891   0.373   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.089   1.465   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.747   3.247   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.533   0.423   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   33   39                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   34   36                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18   35                                                  
CONECT   18   17   19   23   25                                             
CONECT   19   18   20                                                       
CONECT   20   19   16   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   18   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   30   31                                             
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   27   32                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32    4   34                                                  
CONECT   34   33    6                                                       
CONECT   35   32   17   36   37                                             
CONECT   36   35    6                                                       
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    4   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0  100    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,3R,4S,5R,6R,7S,9R,10R,11S,14R,15R,16S,24S,26S)-10-Hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-12-oxo-4-(prop-1-en-2-yl)-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.1,.1,.1,.0,.0,.0,]nonacosan-3-yl acetic acid	Generator

Chemical Formula

C₃₂H₄₄O₁₁

Average Mass

604.6930 Da

Monoisotopic Mass

604.28836 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@@H](OC(C)=O)[C@@]2(O[C@@]34CCCCCCC[C@H](C)[C@@H]5[C@@H]6[C@]7(O[C@]5(C)OC7=O)[C@H](O)[C@@]5(CO)O[C@H]5[C@H]([C@H]2O3)[C@]16O4)C(C)=C

InChI Identifier

InChI=1S/C32H44O11/c1-15(2)30-22(37-18(5)34)17(4)31-20-23-28(14-33,38-23)25(35)32-21(31)19(27(6,41-32)40-26(32)36)16(3)12-10-8-7-9-11-13-29(42-30,43-31)39-24(20)30/h16-17,19-25,33,35H,1,7-14H2,2-6H3/t16-,17+,19+,20+,21-,22+,23-,24+,25+,27-,28-,29+,30-,31+,32-/m0/s1

InChI Key

SKISMDCNTKLSHQ-ASFKHAACSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Ketal
Ortho ester
Delta_valerolactone
Dioxepane
Delta valerolactone
Carboxylic acid orthoester
1,3-dioxepane
Oxane
Dicarboxylic acid or derivatives
Meta-dioxane
Tetrahydrofuran
Cyclic alcohol
Meta-dioxolane
Secondary alcohol
Orthocarboxylic acid derivative
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen 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	3.38	ChemAxon
pKa (Strongest Acidic)	12.48	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	142.51 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	145.96 m³·mol⁻¹	ChemAxon
Polarizability	62.4 Å³	ChemAxon
Number of Rings	8	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

HMDB ID

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

Not Available

Chemspider ID

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KEGG Compound ID

Not Available

BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

162864196

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3r,4s,5r,6r,7s,9r,10r,11s,14r,15r,16s,24s,26s)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-12-oxo-4-(prop-1-en-2-yl)-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.1⁴,²⁴.1⁵,²⁴.1¹¹,¹⁴.0¹,⁶.0⁷,⁹.0¹¹,²⁶]nonacosan-3-yl acetate (NP0227839)

MOL for NP0227839 ((1r,2r,3r,4s,5r,6r,7s,9r,10r,11s,14r,15r,16s,24s,26s)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-12-oxo-4-(prop-1-en-2-yl)-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.1⁴,²⁴.1⁵,²⁴.1¹¹,¹⁴.0¹,⁶.0⁷,⁹.0¹¹,²⁶]nonacosan-3-yl acetate)

3D MOL for NP0227839 ((1r,2r,3r,4s,5r,6r,7s,9r,10r,11s,14r,15r,16s,24s,26s)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-12-oxo-4-(prop-1-en-2-yl)-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.1⁴,²⁴.1⁵,²⁴.1¹¹,¹⁴.0¹,⁶.0⁷,⁹.0¹¹,²⁶]nonacosan-3-yl acetate)

3D SDF for NP0227839 ((1r,2r,3r,4s,5r,6r,7s,9r,10r,11s,14r,15r,16s,24s,26s)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-12-oxo-4-(prop-1-en-2-yl)-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.1⁴,²⁴.1⁵,²⁴.1¹¹,¹⁴.0¹,⁶.0⁷,⁹.0¹¹,²⁶]nonacosan-3-yl acetate)

3D-SDF for NP0227839 ((1r,2r,3r,4s,5r,6r,7s,9r,10r,11s,14r,15r,16s,24s,26s)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-12-oxo-4-(prop-1-en-2-yl)-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.1⁴,²⁴.1⁵,²⁴.1¹¹,¹⁴.0¹,⁶.0⁷,⁹.0¹¹,²⁶]nonacosan-3-yl acetate)

PDB for NP0227839 ((1r,2r,3r,4s,5r,6r,7s,9r,10r,11s,14r,15r,16s,24s,26s)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-12-oxo-4-(prop-1-en-2-yl)-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.1⁴,²⁴.1⁵,²⁴.1¹¹,¹⁴.0¹,⁶.0⁷,⁹.0¹¹,²⁶]nonacosan-3-yl acetate)

3D PDB for NP0227839 ((1r,2r,3r,4s,5r,6r,7s,9r,10r,11s,14r,15r,16s,24s,26s)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-12-oxo-4-(prop-1-en-2-yl)-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.1⁴,²⁴.1⁵,²⁴.1¹¹,¹⁴.0¹,⁶.0⁷,⁹.0¹¹,²⁶]nonacosan-3-yl acetate)

SMILES for NP0227839 ((1r,2r,3r,4s,5r,6r,7s,9r,10r,11s,14r,15r,16s,24s,26s)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-12-oxo-4-(prop-1-en-2-yl)-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.1⁴,²⁴.1⁵,²⁴.1¹¹,¹⁴.0¹,⁶.0⁷,⁹.0¹¹,²⁶]nonacosan-3-yl acetate)

INCHI for NP0227839 ((1r,2r,3r,4s,5r,6r,7s,9r,10r,11s,14r,15r,16s,24s,26s)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-12-oxo-4-(prop-1-en-2-yl)-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.1⁴,²⁴.1⁵,²⁴.1¹¹,¹⁴.0¹,⁶.0⁷,⁹.0¹¹,²⁶]nonacosan-3-yl acetate)

Structure for NP0227839 ((1r,2r,3r,4s,5r,6r,7s,9r,10r,11s,14r,15r,16s,24s,26s)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-12-oxo-4-(prop-1-en-2-yl)-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.1⁴,²⁴.1⁵,²⁴.1¹¹,¹⁴.0¹,⁶.0⁷,⁹.0¹¹,²⁶]nonacosan-3-yl acetate)

3D Structure for NP0227839 ((1r,2r,3r,4s,5r,6r,7s,9r,10r,11s,14r,15r,16s,24s,26s)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-12-oxo-4-(prop-1-en-2-yl)-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.1⁴,²⁴.1⁵,²⁴.1¹¹,¹⁴.0¹,⁶.0⁷,⁹.0¹¹,²⁶]nonacosan-3-yl acetate)