NP-MRD: Showing NP-Card for methyl (1s,2r,4s,8s,11s,15r,18s,21s,22s,23e,27s,28r)-2-chloro-4,27-dihydroxy-18-isopropyl-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-21-carboxylate (NP0190473)

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Record Information

Version

1.0

Created at

2022-09-04 07:08:44 UTC

Updated at

2022-09-04 07:08:45 UTC

NP-MRD ID

NP0190473

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1s,2r,4s,8s,11s,15r,18s,21s,22s,23e,27s,28r)-2-chloro-4,27-dihydroxy-18-isopropyl-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-21-carboxylate

Description

Methyl (1S,2R,4S,8S,11S,15R,18S,21S,22S,23E,27S,28R)-2-chloro-4,27-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-(propan-2-yl)-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]Hentriaconta-5,23-diene-21-carboxylate belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. methyl (1s,2r,4s,8s,11s,15r,18s,21s,22s,23e,27s,28r)-2-chloro-4,27-dihydroxy-18-isopropyl-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-21-carboxylate is found in Sarcophyton tortuosum. It was first documented in 2022 (PMID: 36068077). Based on a literature review a significant number of articles have been published on methyl (1S,2R,4S,8S,11S,15R,18S,21S,22S,23E,27S,28R)-2-chloro-4,27-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-(propan-2-yl)-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]Hentriaconta-5,23-diene-21-carboxylate (PMID: 36068076) (PMID: 36068075) (PMID: 36068074) (PMID: 36068073) (PMID: 36068072) (PMID: 36068071).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042209082D          

 50 53  0  0  1  0            999 V2000
    8.5027    2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3217    1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2079    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1285   -0.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6467    1.6716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4037    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0786    0.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7219   -0.5098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831   -1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0401   -1.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0874   -0.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176   -0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994    0.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520   -0.2726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3090   -1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908    0.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338    1.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156    2.5136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3544    3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199    2.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2812    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    1.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    2.2763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3285    3.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1328    3.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3758    4.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6940    2.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    2.8275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7414    3.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0596    2.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8638    2.4065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5433    3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5568    2.8542    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4251    1.8018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6612    1.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5438    0.1798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3641    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1968    0.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391   -0.3814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0377   -1.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2185    0.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3304   -0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7692    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9649    0.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0122    1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4510    1.8554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  1  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 37 42  1  1  0  0  0
 40 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 30  1  6  0  0  0
  5 50  1  0  0  0  0
M  END

     RDKit          3D

113116  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.9130    4.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773   -1.1736    2.9502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249   -0.2265    2.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528    0.8548    2.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -0.4648    0.5361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9964    0.7295   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881    0.8493    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    0.0604    1.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071    1.9027   -0.1424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6031    3.1764   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944    4.1385   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    3.8109    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    2.2625    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1526    1.1212    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003    0.7319    2.5028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1488    0.3989    0.5186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5493    0.9317    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1458   -1.0670    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1810   -1.9639   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990   -1.6380   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1386   -2.7105   -1.6246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7868   -4.0780   -1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344   -2.7384   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -1.7739   -0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678   -1.0222   -1.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   -1.7741    0.2718 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0560   -2.8588   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8053   -2.2794   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -3.0263   -2.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432   -1.0813   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066   -0.5228   -2.3933 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2334    0.0646   -3.3051 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009    0.5136   -1.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    0.4751   -2.6037 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6992   -0.7795   -3.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287    1.8347   -3.7790 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5764    0.6889   -1.6294 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621   -0.5857   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5709   -0.1290    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0078    1.2662    0.4782 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1508    2.2294    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459    1.4774   -0.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    1.3901    1.7817 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9990    2.2424    2.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    1.9949    1.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116    1.2638    2.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068   -0.2055    2.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438   -1.0241    3.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -0.8877    1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -0.3431    0.0594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0871   -1.0609    4.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281    0.1276    4.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331   -1.6443    4.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    1.6202    0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    0.8384   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463    1.5228   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832    3.0199   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1486    4.6846   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058    3.5563   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2698    4.9015   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888    4.6920    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396    3.1226    1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    4.2446    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478    2.8783    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0761    2.9481    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0316    0.6158   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8197    1.7749    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5859    1.2207    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2510    0.1100    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2807   -1.2715    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0399   -1.3507    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0962   -3.0104    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2282   -1.8970   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7312   -1.5755   -2.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703   -0.6923   -1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918   -2.4374   -2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4746   -4.7852   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4942   -4.5309   -2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8798   -4.0097   -1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -3.7986   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682   -2.5733    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -2.1919    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979   -3.6930   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5880    0.9539   -3.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531    1.5241   -1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3225    0.3647   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117   -0.8704   -4.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531   -1.6945   -2.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797   -0.7225   -3.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4023    1.1446   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2548   -1.3160   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8387   -1.1098   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730   -0.1552    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -0.8011    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    3.2708    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8394    1.8577   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7390    2.2063    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316    0.4211    2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0874    3.1381    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007    2.2582    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514    3.0216    2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593    1.7072    1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549    1.5167    3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393   -0.3967    3.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497   -1.6235    2.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   -1.7804    3.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398   -1.9285    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599    0.7589   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 50  1  0
 50 49  1  0
 49 47  2  0
 47 48  1  0
 47 46  1  0
 46 45  1  0
 45 43  1  0
 43 44  1  0
 43 40  1  0
 40 41  1  1
 40 39  1  0
 39 38  1  0
 38 37  1  0
 37 42  1  0
 37 34  1  0
 34 35  1  0
 34 36  1  6
 34 33  1  0
 33 31  1  0
 31 32  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 26  5  1  0
 31 30  1  0
 50  5  1  0
 42 40  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  6 54  1  0
  6 55  1  0
  9 56  1  6
 13 64  1  0
 13 65  1  0
 16 66  1  6
 17 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  0
 20 75  1  0
 21 76  1  6
 22 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 23 81  1  0
 26 82  1  1
 27 83  1  0
 27 84  1  0
 29 85  1  0
 29 86  1  0
 29 87  1  0
 50113  1  6
 49112  1  0
 48109  1  0
 48110  1  0
 48111  1  0
 46107  1  0
 46108  1  0
 45105  1  0
 45106  1  0
 43103  1  1
 44104  1  0
 41100  1  0
 41101  1  0
 41102  1  0
 39 98  1  0
 39 99  1  0
 38 96  1  0
 38 97  1  0
 37 95  1  6
 35 92  1  0
 35 93  1  0
 35 94  1  0
 33 90  1  0
 33 91  1  0
 31 88  1  6
 32 89  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 12 63  1  0
M  END


  Mrv1652309042209082D          

 50 53  0  0  1  0            999 V2000
    8.5027    2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3217    1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2079    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1285   -0.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6467    1.6716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4037    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0786    0.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7219   -0.5098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831   -1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0401   -1.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0874   -0.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176   -0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994    0.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520   -0.2726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3090   -1.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908    0.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338    1.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156    2.5136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3544    3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199    2.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2812    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0381    1.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    2.2763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3285    3.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1328    3.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3758    4.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6940    2.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    2.8275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7414    3.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0596    2.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8638    2.4065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5433    3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5568    2.8542    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4251    1.8018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6612    1.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5438    0.1798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3641    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1968    0.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391   -0.3814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0377   -1.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2185    0.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3304   -0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7692    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9649    0.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0122    1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4510    1.8554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  1  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 37 42  1  1  0  0  0
 40 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 30  1  6  0  0  0
  5 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0190473

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]12CC(=O)[C@@H](CC(=O)[C@H](C)CCC[C@H](C)CC(=O)[C@H]1CC(C)=C1[C@@H]2\C=C(C)\CC[C@H](O)[C@@]2(C)CC[C@H](O2)[C@](C)(Cl)C[C@@H]1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H63ClO8/c1-23(2)28-20-31(43)26(5)12-10-11-24(3)18-32(44)29-19-27(6)37-30(41(29,22-33(28)45)38(48)49-9)17-25(4)13-14-35(47)40(8)16-15-36(50-40)39(7,42)21-34(37)46/h17,23-24,26,28-30,34-36,46-47H,10-16,18-22H2,1-9H3/b25-17+/t24-,26+,28-,29+,30-,34-,35-,36-,39+,40+,41+/m0/s1

> <INCHI_KEY>
RPIADLQRFXRNHC-IMNBGTBDSA-N

> <FORMULA>
C41H63ClO8

> <MOLECULAR_WEIGHT>
719.4

> <EXACT_MASS>
718.4211467

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
80.12555491899916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,2R,4S,8S,11S,15R,18S,21S,22S,23E,27S,28R)-2-chloro-4,27-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-(propan-2-yl)-31-oxatetracyclo[26.2.1.0^{5,22}.0^{8,21}]hentriaconta-5,23-diene-21-carboxylate

> <JCHEM_LOGP>
6.8097578946666655

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.5926334143725

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.870060031839998

> <JCHEM_PKA_STRONGEST_BASIC>
-3.005243840006324

> <JCHEM_POLAR_SURFACE_AREA>
127.20000000000002

> <JCHEM_REFRACTIVITY>
196.8565

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2R,4S,8S,11S,15R,18S,21S,22S,23E,27S,28R)-2-chloro-4,27-dihydroxy-18-isopropyl-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[26.2.1.0^{5,22}.0^{8,21}]hentriaconta-5,23-diene-21-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      15.872   4.142   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      15.534   2.640   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.455   1.992   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.307  -0.058   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.407   3.120   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.953   1.649   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.579   0.825   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.080   1.168   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.547  -0.952   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.595  -2.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.141  -3.552   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.096  -1.737   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.046  -1.295   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.998  -0.166   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.452   1.306   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.497  -0.509   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.043  -1.980   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.449   0.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.903   2.092   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.856   3.220   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.309   4.692   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.262   5.821   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.811   5.035   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.858   3.906   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.405   2.435   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.360   4.249   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.813   5.721   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.315   6.064   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.768   7.535   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.362   4.935   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.864   5.278   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.317   6.750   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      16.911   4.149   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.413   4.492   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.814   5.911   0.000  0.00  0.00           C+0
HETATM   36 Cl   UNK     0      19.706   5.328   0.000  0.00  0.00          Cl+0
HETATM   37  C   UNK     0      19.460   3.363   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.034   2.782   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.147   1.246   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.682   0.336   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.213   0.499   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      19.034   1.733   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      18.553  -0.712   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      18.737  -2.241   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      17.208   0.038   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.550  -0.266   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.502   0.863   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.001   0.520   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.956   2.335   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.909   3.463   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   26   50                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    5   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   50                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40   37                                                       
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   30    5                                                  
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1S,2R,4S,8S,11S,15R,18S,21S,22S,23E,27S,28R)-2-chloro-4,27-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-(propan-2-yl)-31-oxatetracyclo[26.2.1.0,.0,]hentriaconta-5,23-diene-21-carboxylic acid	Generator

Chemical Formula

C₄₁H₆₃ClO₈

Average Mass

719.4000 Da

Monoisotopic Mass

718.42115 Da

IUPAC Name

methyl (1S,2R,4S,8S,11S,15R,18S,21S,22S,23E,27S,28R)-2-chloro-4,27-dihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-(propan-2-yl)-31-oxatetracyclo[26.2.1.0^{5,22}.0^{8,21}]hentriaconta-5,23-diene-21-carboxylate

Traditional Name

methyl (1S,2R,4S,8S,11S,15R,18S,21S,22S,23E,27S,28R)-2-chloro-4,27-dihydroxy-18-isopropyl-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[26.2.1.0^{5,22}.0^{8,21}]hentriaconta-5,23-diene-21-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]12CC(=O)[C@@H](CC(=O)[C@H](C)CCC[C@H](C)CC(=O)[C@H]1CC(C)=C1[C@@H]2\C=C(C)\CC[C@H](O)[C@@]2(C)CC[C@H](O2)[C@](C)(Cl)C[C@@H]1O)C(C)C

InChI Identifier

InChI=1S/C41H63ClO8/c1-23(2)28-20-31(43)26(5)12-10-11-24(3)18-32(44)29-19-27(6)37-30(41(29,22-33(28)45)38(48)49-9)17-25(4)13-14-35(47)40(8)16-15-36(50-40)39(7,42)21-34(37)46/h17,23-24,26,28-30,34-36,46-47H,10-16,18-22H2,1-9H3/b25-17+/t24-,26+,28-,29+,30-,34-,35-,36-,39+,40+,41+/m0/s1

InChI Key

RPIADLQRFXRNHC-IMNBGTBDSA-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
Sarcophyton tortuosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
Tetrahydrofuran
Methyl ester
Carboxylic acid ester
Ketone
Secondary alcohol
Cyclic ketone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organic oxide
Organohalogen compound
Organochloride
Organooxygen compound
Alcohol
Alkyl chloride
Carbonyl group
Hydrocarbon derivative
Alkyl halide
Organic oxygen compound
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	6.81	ChemAxon
pKa (Strongest Acidic)	13.87	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	196.86 m³·mol⁻¹	ChemAxon
Polarizability	80.13 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162881540

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kazawa K, Kubo T, Akishita M, Ishii S: Long-term impact of the COVID-19 pandemic on facility- and home-dwelling people with dementia: Perspectives from professionals involved in dementia care. Geriatr Gerontol Int. 2022 Sep 6. doi: 10.1111/ggi.14465. [PubMed:36068077 ]
Arthur JD, Alamaw ED, Jampachairsri K, Sharp P, Nagamine CM, Huss MK, Pacharinsak C: Efficacy of 3 Buprenorphine Formulations for the Attenuation of Hypersensitivity after Plantar Incision in Immunodeficient NSG Mice. J Am Assoc Lab Anim Sci. 2022 Sep 6. doi: 10.30802/AALAS-JAALAS-22-000058. [PubMed:36068076 ]
Zhu N, Liu J, Ma T, Zhang Y, Lin Y: Fully digital versus conventional workflow for horizontal ridge augmentation with intraoral block bone: A randomized controlled clinical trial. Clin Implant Dent Relat Res. 2022 Sep 6. doi: 10.1111/cid.13129. [PubMed:36068075 ]
Gerstle EE, O'Connor K, Keenan KG, Slavens BA, Cobb SC: The Effect of Age and Fall History on Lower Extremity Neuromuscular Function During Descent of a Single Transition Step. J Aging Phys Act. 2022 Sep 5:1-8. doi: 10.1123/japa.2021-0521. [PubMed:36068074 ]
Chipperfield SR, Bissell P: "I Hear the Music and My Spirits Lift!" Pleasure and Ballroom Dancing for Community-Dwelling Older Adults. J Aging Phys Act. 2022 Sep 5:1-13. doi: 10.1123/japa.2021-0332. [PubMed:36068073 ]
Ozkul C, Eldemir K, Eldemir S, Yildirim MS, Saygili F, Guclu-Gunduz A, Irkec C: Functional Performance, Leg Muscle Strength, and Core Muscle Endurance in Multiple Sclerosis Patients With Mild Disability: A Cross-Sectional Study. Motor Control. 2022 Sep 5;26(4):729-747. doi: 10.1123/mc.2021-0129. Print 2022 Oct 1. [PubMed:36068072 ]
Pugh CF, Beaven CM, Ferguson RA, Driller MW, Palmer CD, Paton CD: Critical Power, Work Capacity, and Recovery Characteristics of Team-Pursuit Cyclists. Int J Sports Physiol Perform. 2022 Sep 6:1-8. doi: 10.1123/ijspp.2021-0478. [PubMed:36068071 ]
Cruz JC, Rosa MA, Mores L, Carasek E, Crippa JAS, Figueiredo EC, Queiroz MEC: Magnetic restricted-access carbon nanotubes for SPME to determine cannabinoids in plasma samples by UHPLC-MS/MS. Anal Chim Acta. 2022 Sep 15;1226:340160. doi: 10.1016/j.aca.2022.340160. Epub 2022 Jul 20. [PubMed:36068070 ]
Mi L, Lin B, Jin J, Zhang H, Chen H, Cheng Z, Wu J, Liu H: Development of an activatable red emissive fluorescent probe for imaging hydrogen disulfide upregulation in living cells and zebrafish. Anal Chim Acta. 2022 Sep 15;1226:340288. doi: 10.1016/j.aca.2022.340288. Epub 2022 Aug 22. [PubMed:36068069 ]
Bordbar MM, Samadinia H, Sheini A, Aboonajmi J, Hashemi P, Khoshsafar H, Halabian R, Khanmohammadi A, Nobakht M Gh BF, Sharghi H, Ghanei M, Bagheri H: Visual diagnosis of COVID-19 disease based on serum metabolites using a paper-based electronic tongue. Anal Chim Acta. 2022 Sep 15;1226:340286. doi: 10.1016/j.aca.2022.340286. Epub 2022 Aug 22. [PubMed:36068068 ]
LOTUS database [Link]

Showing NP-Card for methyl (1s,2r,4s,8s,11s,15r,18s,21s,22s,23e,27s,28r)-2-chloro-4,27-dihydroxy-18-isopropyl-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-21-carboxylate (NP0190473)

MOL for NP0190473 (methyl (1s,2r,4s,8s,11s,15r,18s,21s,22s,23e,27s,28r)-2-chloro-4,27-dihydroxy-18-isopropyl-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-21-carboxylate)

3D MOL for NP0190473 (methyl (1s,2r,4s,8s,11s,15r,18s,21s,22s,23e,27s,28r)-2-chloro-4,27-dihydroxy-18-isopropyl-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-21-carboxylate)

3D SDF for NP0190473 (methyl (1s,2r,4s,8s,11s,15r,18s,21s,22s,23e,27s,28r)-2-chloro-4,27-dihydroxy-18-isopropyl-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-21-carboxylate)

3D-SDF for NP0190473 (methyl (1s,2r,4s,8s,11s,15r,18s,21s,22s,23e,27s,28r)-2-chloro-4,27-dihydroxy-18-isopropyl-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-21-carboxylate)

PDB for NP0190473 (methyl (1s,2r,4s,8s,11s,15r,18s,21s,22s,23e,27s,28r)-2-chloro-4,27-dihydroxy-18-isopropyl-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-21-carboxylate)

3D PDB for NP0190473 (methyl (1s,2r,4s,8s,11s,15r,18s,21s,22s,23e,27s,28r)-2-chloro-4,27-dihydroxy-18-isopropyl-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-21-carboxylate)

SMILES for NP0190473 (methyl (1s,2r,4s,8s,11s,15r,18s,21s,22s,23e,27s,28r)-2-chloro-4,27-dihydroxy-18-isopropyl-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-21-carboxylate)

INCHI for NP0190473 (methyl (1s,2r,4s,8s,11s,15r,18s,21s,22s,23e,27s,28r)-2-chloro-4,27-dihydroxy-18-isopropyl-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-21-carboxylate)

Structure for NP0190473 (methyl (1s,2r,4s,8s,11s,15r,18s,21s,22s,23e,27s,28r)-2-chloro-4,27-dihydroxy-18-isopropyl-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-21-carboxylate)

3D Structure for NP0190473 (methyl (1s,2r,4s,8s,11s,15r,18s,21s,22s,23e,27s,28r)-2-chloro-4,27-dihydroxy-18-isopropyl-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-31-oxatetracyclo[26.2.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-21-carboxylate)