NP-MRD: Showing NP-Card for bromophycolide J (NP0038765)

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Record Information

Version

2.0

Created at

2021-06-20 21:22:21 UTC

Updated at

2021-06-30 00:11:44 UTC

NP-MRD ID

NP0038765

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bromophycolide J

Provided By

JEOL Database JEOL Logo

Description

bromophycolide J is found in Callophycus serratus. bromophycolide J was first documented in 2009 (Lane, A. L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123223D          

 75 78  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 25 26  2  0
  8  9  1  6
  5  7  1  0
 29 70  1  0
 33 72  1  0
 28 69  1  0
 19 62  1  6
 18 60  1  0
 18 61  1  0
 34 73  1  0
 34 74  1  0
 17 58  1  0
 17 59  1  0
 12 53  1  1
 11 51  1  0
 11 52  1  0
 10 49  1  0
 10 50  1  0
 35 75  1  1
  5 42  1  1
  6 43  1  0
  6 44  1  0
  7 45  1  1
 31 71  1  0
 16 57  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 22 68  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
M  END


  Mrv1652306202123223D          

 75 78  0  0  0  0            999 V2000
   -5.9155    2.7500   -1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5875    2.4008   -1.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4206    1.6352    0.0911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4141    0.4737    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4955    2.5585    1.2915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9739    2.1687    2.6547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1147    2.9587    1.6983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0961    2.2972    0.7686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6207    3.3403   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785    1.7513    1.5779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2539    2.7524    2.5706 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9912    2.3132    3.3633 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7251    0.5284    4.1743 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    2.4094    2.7011 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7275    3.8821    2.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793    1.9996    3.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849    1.5684    1.4172 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0602    1.2364    1.0848 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2626    0.7475   -0.3700 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6616    0.1517   -0.6878 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0635   -1.0053    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471   -0.3145   -2.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0325    1.5726   -0.4854 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2432   -0.2513   -0.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -0.0078   -1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    0.7548   -2.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230   -0.6524   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -1.9303   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166   -2.4321   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552   -1.6386   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766   -2.1127   -0.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -0.3484   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264    0.1188   -1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804    0.5597   -1.2449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9370    1.1095    0.1233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8652    3.4660   -2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4616    1.8715   -1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4509    3.2208   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4154   -0.1419   -0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4371    0.8392    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1865   -0.1693    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2696    3.3099    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289    1.1329    2.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773    2.6906    3.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162    3.9974    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380    2.9429   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2110    4.2294    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398    3.6944   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1116    1.4066    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335    3.6944    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    2.9969    3.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    2.9373    4.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7764    4.0065    2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900    4.5025    3.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    4.2884    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077    1.1228    4.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176    2.0872    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616    0.6121    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    2.1090    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.4568    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978    1.6233   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804   -0.6877    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3188   -1.8081    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0240   -1.4396   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580   -0.6522   -2.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883    0.4936   -2.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685   -1.1527   -2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -2.5274   -0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813   -3.4271   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -3.0225    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669    1.1132   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883   -0.0247   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884    1.3724   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    0.2829    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
  8 35  1  0  0  0  0
 25 24  1  0  0  0  0
 33 27  2  0  0  0  0
 24 19  1  0  0  0  0
 30 32  2  0  0  0  0
 19 18  1  0  0  0  0
  8  7  1  0  0  0  0
 35  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
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 19 20  1  0  0  0  0
 35 34  1  0  0  0  0
 12 13  1  0  0  0  0
 28 29  2  0  0  0  0
 14 16  1  1  0  0  0
 18 17  1  0  0  0  0
 20 21  1  0  0  0  0
 29 30  1  0  0  0  0
 20 22  1  0  0  0  0
 17 14  1  0  0  0  0
 20 23  1  6  0  0  0
 27 25  1  0  0  0  0
  3  2  1  6  0  0  0
 14 12  1  0  0  0  0
  3  4  1  0  0  0  0
 32 33  1  0  0  0  0
  2  1  1  0  0  0  0
 12 11  1  0  0  0  0
 14 15  1  0  0  0  0
 25 26  2  0  0  0  0
  8  9  1  6  0  0  0
  5  7  1  0  0  0  0
 29 70  1  0  0  0  0
 33 72  1  0  0  0  0
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 19 62  1  6  0  0  0
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 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 12 53  1  1  0  0  0
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 35 75  1  1  0  0  0
  5 42  1  1  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  1  0  0  0
 31 71  1  0  0  0  0
 16 57  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
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 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038765

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C([H])=C(C([H])=C1[H])C(=O)O[C@@]([H])(C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@]([H])(Br)C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]3([H])C([H])([H])[C@]3([H])[C@](OC([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C2([H])[H])C(Br)(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H40Br2O5/c1-25(2,30)23-10-12-27(4,33)22(29)9-11-26(3)18-15-19(18)28(5,34-6)21(26)14-17-13-16(24(32)35-23)7-8-20(17)31/h7-8,13,18-19,21-23,31,33H,9-12,14-15H2,1-6H3/t18-,19+,21+,22-,23+,26-,27+,28-/m1/s1

> <INCHI_KEY>
CLIROQKLHXWUFL-HPBATMGESA-N

> <FORMULA>
C28H40Br2O5

> <MOLECULAR_WEIGHT>
616.431

> <EXACT_MASS>
614.12425

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
58.50777410395929

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R,5S,7R,8R,11R,12S,15S)-11-bromo-15-(2-bromopropan-2-yl)-12,21-dihydroxy-4-methoxy-4,8,12-trimethyl-16-oxatetracyclo[16.3.1.0^{3,8}.0^{5,7}]docosa-1(21),18(22),19-trien-17-one

> <ALOGPS_LOGP>
6.33

> <JCHEM_LOGP>
6.249104612333334

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.048129678346942

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.760357591932138

> <JCHEM_PKA_STRONGEST_BASIC>
-3.215149057942849

> <JCHEM_POLAR_SURFACE_AREA>
75.99

> <JCHEM_REFRACTIVITY>
144.9095

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,5S,7R,8R,11R,12S,15S)-11-bromo-15-(2-bromopropan-2-yl)-12,21-dihydroxy-4-methoxy-4,8,12-trimethyl-16-oxatetracyclo[16.3.1.0^{3,8}.0^{5,7}]docosa-1(21),18(22),19-trien-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
   -5.9155    2.7500   -1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5875    2.4008   -1.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4206    1.6352    0.0911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4141    0.4737    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4955    2.5585    1.2915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9739    2.1687    2.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147    2.9587    1.6983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0961    2.2972    0.7686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6207    3.3403   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785    1.7513    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539    2.7524    2.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    2.3132    3.3633 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7251    0.5284    4.1743 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    2.4094    2.7011 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7275    3.8821    2.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793    1.9996    3.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849    1.5684    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    1.2364    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626    0.7475   -0.3700 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6616    0.1517   -0.6878 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0635   -1.0053    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471   -0.3145   -2.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0325    1.5726   -0.4854 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2432   -0.2513   -0.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -0.0078   -1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    0.7548   -2.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230   -0.6524   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -1.9303   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166   -2.4321   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2754   -0.3484   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264    0.1188   -1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2127    0.8713    2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116    1.4066    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335    3.6944    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    2.9969    3.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    2.9373    4.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7764    4.0065    2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900    4.5025    3.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    4.2884    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077    1.1228    4.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176    2.0872    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616    0.6121    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    2.1090    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.4568    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978    1.6233   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804   -0.6877    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3188   -1.8081    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0240   -1.4396   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580   -0.6522   -2.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883    0.4936   -2.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685   -1.1527   -2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -2.5274   -0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813   -3.4271   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -3.0225    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669    1.1132   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883   -0.0247   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884    1.3724   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157    0.2829    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
  8 35  1  0
 25 24  1  0
 33 27  2  0
 24 19  1  0
 30 32  2  0
 19 18  1  0
  8  7  1  0
 35  3  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  8 10  1  0
 27 28  1  0
 30 31  1  0
 32 34  1  0
 19 20  1  0
 35 34  1  0
 12 13  1  0
 28 29  2  0
 14 16  1  1
 18 17  1  0
 20 21  1  0
 29 30  1  0
 20 22  1  0
 17 14  1  0
 20 23  1  6
 27 25  1  0
  3  2  1  6
 14 12  1  0
  3  4  1  0
 32 33  1  0
  2  1  1  0
 12 11  1  0
 14 15  1  0
 25 26  2  0
  8  9  1  6
  5  7  1  0
 29 70  1  0
 33 72  1  0
 28 69  1  0
 19 62  1  6
 18 60  1  0
 18 61  1  0
 34 73  1  0
 34 74  1  0
 17 58  1  0
 17 59  1  0
 12 53  1  1
 11 51  1  0
 11 52  1  0
 10 49  1  0
 10 50  1  0
 35 75  1  1
  5 42  1  1
  6 43  1  0
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  7 45  1  1
 31 71  1  0
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 22 67  1  0
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  4 39  1  0
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  1 38  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.915   2.750  -1.468  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.588   2.401  -1.111  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.421   1.635   0.091  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.414   0.474   0.208  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.495   2.559   1.292  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.974   2.169   2.655  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.115   2.959   1.698  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.096   2.297   0.769  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.621   3.340  -0.261  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.879   1.751   1.578  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.254   2.752   2.571  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.991   2.313   3.363  0.00  0.00           C+0
HETATM   13 Br   UNK     0       0.725   0.528   4.174  0.00  0.00          Br+0
HETATM   14  C   UNK     0       2.399   2.409   2.701  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.728   3.882   2.398  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.379   2.000   3.673  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.585   1.568   1.417  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.060   1.236   1.085  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.263   0.748  -0.370  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.662   0.152  -0.688  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.064  -1.005   0.232  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.747  -0.315  -2.149  0.00  0.00           C+0
HETATM   23 Br   UNK     0       7.032   1.573  -0.485  0.00  0.00          Br+0
HETATM   24  O   UNK     0       3.243  -0.251  -0.611  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.419  -0.008  -1.660  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.617   0.755  -2.588  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.123  -0.652  -1.377  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.033  -1.930  -0.820  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.217  -2.432  -0.454  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.355  -1.639  -0.613  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.577  -2.113  -0.224  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.275  -0.348  -1.154  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.026   0.119  -1.577  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.480   0.560  -1.245  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.937   1.109   0.123  0.00  0.00           C+0
HETATM   36  H   UNK     0      -5.865   3.466  -2.293  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.462   1.871  -1.823  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.451   3.221  -0.640  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.415  -0.142  -0.698  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.437   0.839   0.351  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.186  -0.169   1.065  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.270   3.310   1.244  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.729   1.133   2.856  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.377   2.691   3.516  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.916   3.997   1.929  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.838   2.943  -0.912  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.211   4.229   0.230  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.440   3.694  -0.894  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.213   0.871   2.138  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.112   1.407   0.883  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.034   3.694   2.060  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.024   2.997   3.314  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.028   2.937   4.267  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.776   4.006   2.108  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.590   4.503   3.292  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.103   4.288   1.597  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.108   1.123   4.003  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.118   2.087   0.572  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.062   0.612   1.528  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.695   2.109   1.263  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.375   0.457   1.787  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.098   1.623  -1.013  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.180  -0.688   1.274  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.319  -1.808   0.205  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.024  -1.440  -0.071  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.758  -0.652  -2.407  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.488   0.494  -2.843  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.069  -1.153  -2.341  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.926  -2.527  -0.658  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.281  -3.427  -0.024  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.474  -3.022   0.100  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.067   1.113  -2.010  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.288  -0.025  -1.704  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.288   1.372  -1.955  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.916   0.283   0.848  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3    1                                                       
CONECT    3   35    5    2    4                                             
CONECT    4    3   39   40   41                                             
CONECT    5    3    6    7   42                                             
CONECT    6    5    7   43   44                                             
CONECT    7    8    6    5   45                                             
CONECT    8   35    7   10    9                                             
CONECT    9    8   46   47   48                                             
CONECT   10   11    8   49   50                                             
CONECT   11   10   12   51   52                                             
CONECT   12   13   14   11   53                                             
CONECT   13   12                                                            
CONECT   14   16   17   12   15                                             
CONECT   15   14   54   55   56                                             
CONECT   16   14   57                                                       
CONECT   17   18   14   58   59                                             
CONECT   18   19   17   60   61                                             
CONECT   19   24   18   20   62                                             
CONECT   20   19   21   22   23                                             
CONECT   21   20   63   64   65                                             
CONECT   22   20   66   67   68                                             
CONECT   23   20                                                            
CONECT   24   25   19                                                       
CONECT   25   24   27   26                                                  
CONECT   26   25                                                            
CONECT   27   33   28   25                                                  
CONECT   28   27   29   69                                                  
CONECT   29   28   30   70                                                  
CONECT   30   32   31   29                                                  
CONECT   31   30   71                                                       
CONECT   32   30   34   33                                                  
CONECT   33   27   32   72                                                  
CONECT   34   32   35   73   74                                             
CONECT   35    8    3   34   75                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   31                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END

RDKit          3D

75 78  0  0  0  0  0  0  0  0999 V2000
   -5.9155    2.7500   -1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5875    2.4008   -1.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4206    1.6352    0.0911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4141    0.4737    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4955    2.5585    1.2915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9739    2.1687    2.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147    2.9587    1.6983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0961    2.2972    0.7686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6207    3.3403   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785    1.7513    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539    2.7524    2.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    2.3132    3.3633 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7251    0.5284    4.1743 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    2.4094    2.7011 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7275    3.8821    2.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793    1.9996    3.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849    1.5684    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    1.2364    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626    0.7475   -0.3700 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6616    0.1517   -0.6878 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0635   -1.0053    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471   -0.3145   -2.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0325    1.5726   -0.4854 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2432   -0.2513   -0.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -0.0078   -1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    0.7548   -2.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230   -0.6524   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -1.9303   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166   -2.4321   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552   -1.6386   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766   -2.1127   -0.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -0.3484   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264    0.1188   -1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804    0.5597   -1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370    1.1095    0.1233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8652    3.4660   -2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4616    1.8715   -1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4509    3.2208   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4154   -0.1419   -0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4371    0.8392    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1865   -0.1693    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2696    3.3099    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289    1.1329    2.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773    2.6906    3.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9162    3.9974    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380    2.9429   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2110    4.2294    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398    3.6944   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127    0.8713    2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116    1.4066    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335    3.6944    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    2.9969    3.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    2.9373    4.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7764    4.0065    2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900    4.5025    3.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    4.2884    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077    1.1228    4.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176    2.0872    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616    0.6121    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    2.1090    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.4568    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978    1.6233   -1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804   -0.6877    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3188   -1.8081    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0240   -1.4396   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580   -0.6522   -2.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883    0.4936   -2.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685   -1.1527   -2.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -2.5274   -0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813   -3.4271   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -3.0225    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669    1.1132   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883   -0.0247   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884    1.3724   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀Br₂O₅

Average Mass

616.4310 Da

Monoisotopic Mass

614.12425 Da

IUPAC Name

(3S,4R,5S,7R,8R,11R,12S,15S)-11-bromo-15-(2-bromopropan-2-yl)-12,21-dihydroxy-4-methoxy-4,8,12-trimethyl-16-oxatetracyclo[16.3.1.0^{3,8}.0^{5,7}]docosa-1(21),18(22),19-trien-17-one

Traditional Name

(3S,4R,5S,7R,8R,11R,12S,15S)-11-bromo-15-(2-bromopropan-2-yl)-12,21-dihydroxy-4-methoxy-4,8,12-trimethyl-16-oxatetracyclo[16.3.1.0^{3,8}.0^{5,7}]docosa-1(21),18(22),19-trien-17-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C([H])=C(C([H])=C1[H])C(=O)O[C@@]([H])(C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@]([H])(Br)C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]3([H])C([H])([H])[C@]3([H])[C@](OC([H])([H])[H])(C([H])([H])[H])[C@@]1([H])C2([H])[H])C(Br)(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H40Br2O5/c1-25(2,30)23-10-12-27(4,33)22(29)9-11-26(3)18-15-19(18)28(5,34-6)21(26)14-17-13-16(24(32)35-23)7-8-20(17)31/h7-8,13,18-19,21-23,31,33H,9-12,14-15H2,1-6H3/t18-,19+,21+,22-,23+,26-,27+,28-/m1/s1

InChI Key

CLIROQKLHXWUFL-HPBATMGESA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Callophycus serratus	JEOL database	Lane, A. L., et al, J. Org. Chem. 74, 2736 (2009)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.33	ALOGPS
logP	6.25	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	8.76	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	144.91 m³·mol⁻¹	ChemAxon
Polarizability	58.51 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

Not Available

References

General References

Lane, A. L., et al. (2009). Lane, A. L., et al, J. Org. Chem. 74, 2736 (2009). J. Org. Chem..

Showing NP-Card for bromophycolide J (NP0038765)

MOL for NP0038765 (bromophycolide J)

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Structure for NP0038765 (bromophycolide J)

3D Structure for NP0038765 (bromophycolide J)