NP-MRD: Showing NP-Card for polymaxenolide A (NP0034381)

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Record Information

Version

2.0

Created at

2021-06-20 18:07:37 UTC

Updated at

2021-06-30 00:04:44 UTC

NP-MRD ID

NP0034381

Secondary Accession Numbers

None

Natural Product Identification

Common Name

polymaxenolide A

Provided By

JEOL Database JEOL Logo

Description

polymaxenolide A is found in Sinularia maxima x S. polydactyla. polymaxenolide A was first documented in 2009 (Kamel, H. N., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120073D          

 91 96  0  0  0  0            999 V2000
    1.5443    3.0433   -0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399    2.1353   -1.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    2.5675   -3.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4919    0.6323   -1.6584 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7987   -0.0573   -2.1297 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3708   -1.0326   -1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -2.2292   -1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612   -3.0724   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555   -2.7791    0.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   -4.2213   -1.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115   -4.3625   -2.2870 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0828   -5.2686   -2.0715 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1353   -5.4050   -3.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2300   -2.1864    2.7359 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5039   -2.2620    4.6727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4854   -1.1568    4.7287 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3085   -1.0872    3.7725 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1565    0.2869    3.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5165   -2.9953   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4214   -3.1072   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -2.6967    2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -1.2775    1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187   -3.1593    3.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3344   -3.8977    2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324   -2.8734    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1608   -2.9175    4.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918   -4.2673    3.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3731   -0.7289    5.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 38  2  0  0  0  0
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M  END

     RDKit          3D

 91 96  0  0  0  0  0  0  0  0999 V2000
    1.5443    3.0433   -0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399    2.1353   -1.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202120073D          

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M  END
> <DATABASE_ID>
NP0034381

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])\C2=C([H])/C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C3=C(C(=O)OC([H])([H])[H])[C@@]([H])(C(=O)\C([H])=C(C([H])([H])[H])/C([H])([H])[C@]1([H])OC2=O)C([H])([H])[C@]1(O3)C([H])([H])C([H])([H])[C@]2([H])[C@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]21C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H48O7/c1-19(2)21-8-9-23-31(38)29(42-32(23)39)13-20(3)12-27(37)24-17-36(43-28(14-21)30(24)33(40)41-7)11-10-25-26(36)18-34(4,5)15-22-16-35(22,25)6/h9,12,21-22,24-26,29,31,38H,1,8,10-11,13-18H2,2-7H3/b20-12-,23-9+/t21-,22+,24-,25-,26+,29+,31-,35-,36-/m1/s1

> <INCHI_KEY>
BCUZWFUZVOUXPM-QBPSFZRHSA-N

> <FORMULA>
C36H48O7

> <MOLECULAR_WEIGHT>
592.773

> <EXACT_MASS>
592.340003886

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
65.30659622820434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1'S,1aS,3'Z,4aS,5R,6'S,7aR,7bR,9'E,12'R,19'R)-19'-hydroxy-3,3,4',7b-tetramethyl-2',8'-dioxo-12'-(prop-1-en-2-yl)-1,1a,2,3,4,4a,6,7,7a,7b-decahydro-7',15'-dioxaspiro[cyclopropa[e]azulene-5,16'-tricyclo[12.3.1.1^{6,9}]nonadecane]-3',9',14'(18')-triene-18'-carboxylate

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
5.783296976333334

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.295619142015607

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.358520260089882

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5464542524913485

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000002

> <JCHEM_REFRACTIVITY>
165.4489

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1'S,1aS,3'Z,4aS,5R,6'S,7aR,7bR,9'E,12'R,19'R)-19'-hydroxy-3,3,4',7b-tetramethyl-2',8'-dioxo-12'-(prop-1-en-2-yl)-1,1a,2,4,4a,6,7,7a-octahydro-7',15'-dioxaspiro[cyclopropa[e]azulene-5,16'-tricyclo[12.3.1.1^{6,9}]nonadecane]-3',9',14'(18')-triene-18'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 96  0  0  0  0  0  0  0  0999 V2000
    1.5443    3.0433   -0.9715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399    2.1353   -1.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    2.5675   -3.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4919    0.6323   -1.6584 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7987   -0.0573   -2.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708   -1.0326   -1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -2.2292   -1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612   -3.0724   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555   -2.7791    0.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   -4.2213   -1.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115   -4.3625   -2.2870 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0828   -5.2686   -2.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353   -5.4050   -3.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646   -5.8026   -4.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021   -5.2214   -3.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733   -4.8987   -1.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -5.6233   -0.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398   -3.7432   -1.9272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5470   -3.4822   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913   -2.5497    0.3308 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6599   -3.1374    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -2.2567    1.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   -2.1864    2.7359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3590   -2.0800    1.6780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6114   -2.8515    2.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710   -2.2933    3.3876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5518   -3.2592    3.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9750   -0.9073    3.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039   -2.2620    4.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4854   -1.1568    4.7287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0948   -1.4552    5.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   -1.0872    3.7725 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1565    0.2869    3.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123   -1.3233   -0.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672   -1.3618   -1.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -2.4658   -2.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -2.4026   -3.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874   -2.1166   -4.4880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233   -2.7397   -4.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -2.6852   -6.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146    0.0075   -2.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166   -2.9326   -2.7278 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1233   -2.4003   -3.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    4.1096   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115    2.7476    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315    2.1019   -3.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647    2.2928   -3.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    3.6524   -3.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178    0.5257   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   -0.5247   -3.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.6996   -2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229   -0.6811   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208   -4.8449   -2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598   -4.9251   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -6.2716   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   -5.0116   -4.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -6.7186   -4.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155   -5.9954   -5.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704   -5.3154   -4.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -4.1007   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165   -2.9953   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   -4.4237   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459   -4.1702    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214   -3.1072   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -2.6967    2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -1.2775    1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187   -3.1593    3.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6529   -1.0319    1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344   -3.8977    2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324   -2.8734    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2115   -3.3356    2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1608   -2.9175    4.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918   -4.2673    3.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657   -0.5457    3.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6397   -0.9484    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106   -0.1537    2.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   -3.2403    4.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560   -2.1312    5.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358   -0.2222    5.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718   -2.4782    5.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -0.7289    5.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    0.3112    3.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    1.0530    4.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767    0.5774    2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869   -1.6738   -6.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234   -2.9459   -6.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102   -3.4111   -6.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    0.0132   -3.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373    0.6674   -2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301   -2.8532   -3.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8762   -2.2961   -2.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  2  0
 42 11  1  0
 29 30  1  0
 24 20  1  0
 11 10  1  0
 10  8  1  0
  8  7  1  0
  7 42  1  0
 20 21  1  0
 21 22  1  0
 36 35  2  0
 22 23  1  0
 35 41  1  0
 36 18  1  0
 41  4  1  0
 20 34  1  6
  4  5  1  0
 30 32  1  0
  5  6  1  0
 29 26  1  0
 11 53  1  6
 32 23  1  0
  6  7  2  0
 36 37  1  0
 32 31  1  0
 30 31  1  0
 18 16  1  0
 32 33  1  6
 16 15  1  0
 30 79  1  1
 39 37  1  0
 26 27  1  1
 18 19  1  0
 26 28  1  0
 16 17  2  0
 23 67  1  1
 26 25  1  0
  4  2  1  0
 25 24  1  0
  8  9  2  0
 15 13  2  0
  2  3  1  0
 23 24  1  0
  2  1  2  3
 13 12  1  0
 39 40  1  0
 35 34  1  0
 42 43  1  0
 12 11  1  0
 24 68  1  6
 20 19  1  0
 13 14  1  0
 19 61  1  0
 19 62  1  0
 29 77  1  0
 29 78  1  0
 25 69  1  0
 25 70  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 18 60  1  6
 15 59  1  0
 12 54  1  0
 12 55  1  0
 42 90  1  6
 41 88  1  0
 41 89  1  0
  4 49  1  1
  5 50  1  0
  5 51  1  0
  6 52  1  0
 31 80  1  0
 31 81  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
  1 44  1  0
  1 45  1  0
 40 85  1  0
 40 86  1  0
 40 87  1  0
 43 91  1  0
 14 56  1  0
 14 57  1  0
 14 58  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       1.544   3.043  -0.972  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.135  -1.963  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.589   2.567  -3.405  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.492   0.632  -1.658  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.799  -0.057  -2.130  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.371  -1.033  -1.134  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.903  -2.229  -1.429  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.561  -3.072  -0.405  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.755  -2.779   0.759  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.974  -4.221  -1.012  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.311  -4.362  -2.287  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.083  -5.269  -2.071  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.135  -5.405  -3.247  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.765  -5.803  -4.558  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.802  -5.221  -3.172  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.073  -4.899  -1.911  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.240  -5.623  -0.931  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.940  -3.743  -1.927  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.547  -3.482  -0.537  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.691  -2.550   0.331  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.660  -3.137   0.773  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.068  -2.257   1.945  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.230  -2.186   2.736  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.359  -2.080   1.678  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.611  -2.852   2.142  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.371  -2.293   3.388  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.552  -3.259   3.658  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.975  -0.907   3.087  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.504  -2.262   4.673  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.485  -1.157   4.729  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.095  -1.455   5.226  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.309  -1.087   3.773  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.157   0.287   3.349  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.412  -1.323  -0.387  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.167  -1.362  -1.743  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.376  -2.466  -2.489  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.171  -2.403  -3.954  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.887  -2.117  -4.488  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.323  -2.740  -4.581  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.242  -2.685  -6.006  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.215   0.008  -2.275  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.017  -2.933  -2.728  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.123  -2.400  -3.461  0.00  0.00           O+0
HETATM   44  H   UNK     0       1.580   4.110  -1.175  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.512   2.748   0.073  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.432   2.102  -3.925  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.665   2.293  -3.923  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.706   3.652  -3.502  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.418   0.526  -0.567  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.651  -0.525  -3.109  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.582   0.700  -2.271  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.423  -0.681  -0.103  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.021  -4.845  -2.970  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.560  -4.925  -1.174  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.444  -6.272  -1.806  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.424  -5.012  -4.928  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.351  -6.719  -4.433  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.015  -5.995  -5.333  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.170  -5.315  -4.050  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.767  -4.101  -2.555  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.517  -2.995  -0.713  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.754  -4.424  -0.016  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.546  -4.170   1.121  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.421  -3.107  -0.008  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.884  -2.697   2.527  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.401  -1.278   1.587  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.319  -3.159   3.241  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.653  -1.032   1.549  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.334  -3.898   2.330  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.332  -2.873   1.316  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.212  -3.336   2.786  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.161  -2.918   4.503  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.192  -4.267   3.893  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.566  -0.546   3.937  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.640  -0.948   2.217  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.211  -0.154   2.878  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.026  -3.240   4.813  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.156  -2.131   5.547  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.936  -0.222   5.049  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.172  -2.478   5.469  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.373  -0.729   5.883  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.247   0.311   3.260  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.126   1.053   4.080  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.277   0.577   2.388  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.987  -1.674  -6.338  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.223  -2.946  -6.412  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.510  -3.411  -6.374  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.296   0.013  -3.366  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.637   0.667  -2.053  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.130  -2.853  -3.357  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.876  -2.296  -2.852  0.00  0.00           H+0
CONECT    1    2   44   45                                                  
CONECT    2    4    3    1                                                  
CONECT    3    2   46   47   48                                             
CONECT    4   41    5    2   49                                             
CONECT    5    4    6   50   51                                             
CONECT    6    5    7   52                                                  
CONECT    7    8   42    6                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11    8                                                       
CONECT   11   42   10   53   12                                             
CONECT   12   13   11   54   55                                             
CONECT   13   15   12   14                                                  
CONECT   14   13   56   57   58                                             
CONECT   15   16   13   59                                                  
CONECT   16   18   15   17                                                  
CONECT   17   16                                                            
CONECT   18   36   16   19   60                                             
CONECT   19   18   20   61   62                                             
CONECT   20   24   21   34   19                                             
CONECT   21   20   22   63   64                                             
CONECT   22   21   23   65   66                                             
CONECT   23   22   32   67   24                                             
CONECT   24   20   25   23   68                                             
CONECT   25   26   24   69   70                                             
CONECT   26   29   27   28   25                                             
CONECT   27   26   71   72   73                                             
CONECT   28   26   74   75   76                                             
CONECT   29   30   26   77   78                                             
CONECT   30   29   32   31   79                                             
CONECT   31   32   30   80   81                                             
CONECT   32   30   23   31   33                                             
CONECT   33   32   82   83   84                                             
CONECT   34   20   35                                                       
CONECT   35   36   41   34                                                  
CONECT   36   35   18   37                                                  
CONECT   37   38   36   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   85   86   87                                             
CONECT   41   35    4   88   89                                             
CONECT   42   11    7   43   90                                             
CONECT   43   42   91                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   40                                                            
CONECT   86   40                                                            
CONECT   87   40                                                            
CONECT   88   41                                                            
CONECT   89   41                                                            
CONECT   90   42                                                            
CONECT   91   43                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  192    0
END

RDKit          3D

91 96  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₈O₇

Average Mass

592.7730 Da

Monoisotopic Mass

592.34000 Da

IUPAC Name

methyl (1'S,1aS,3'Z,4aS,5R,6'S,7aR,7bR,9'E,12'R,19'R)-19'-hydroxy-3,3,4',7b-tetramethyl-2',8'-dioxo-12'-(prop-1-en-2-yl)-1,1a,2,3,4,4a,6,7,7a,7b-decahydro-7',15'-dioxaspiro[cyclopropa[e]azulene-5,16'-tricyclo[12.3.1.1^{6,9}]nonadecane]-3',9',14'(18')-triene-18'-carboxylate

Traditional Name

methyl (1'S,1aS,3'Z,4aS,5R,6'S,7aR,7bR,9'E,12'R,19'R)-19'-hydroxy-3,3,4',7b-tetramethyl-2',8'-dioxo-12'-(prop-1-en-2-yl)-1,1a,2,4,4a,6,7,7a-octahydro-7',15'-dioxaspiro[cyclopropa[e]azulene-5,16'-tricyclo[12.3.1.1^{6,9}]nonadecane]-3',9',14'(18')-triene-18'-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])\C2=C([H])/C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C3=C(C(=O)OC([H])([H])[H])[C@@]([H])(C(=O)\C([H])=C(C([H])([H])[H])/C([H])([H])[C@]1([H])OC2=O)C([H])([H])[C@]1(O3)C([H])([H])C([H])([H])[C@]2([H])[C@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]21C([H])([H])[H]

InChI Identifier

InChI=1S/C36H48O7/c1-19(2)21-8-9-23-31(38)29(42-32(23)39)13-20(3)12-27(37)24-17-36(43-28(14-21)30(24)33(40)41-7)11-10-25-26(36)18-34(4,5)15-22-16-35(22,25)6/h9,12,21-22,24-26,29,31,38H,1,8,10-11,13-18H2,2-7H3/b20-12-,23-9+/t21-,22+,24-,25-,26+,29+,31-,35-,36-/m1/s1

InChI Key

BCUZWFUZVOUXPM-QBPSFZRHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆, 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
Sinularia maxima x S. polydactyla	JEOL database	Kamel, H. N., et al, J. Nat. Prod. 72, 900 (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	4.27	ALOGPS
logP	5.78	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	11.36	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	165.45 m³·mol⁻¹	ChemAxon
Polarizability	65.31 Å³	ChemAxon
Number of Rings	6	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

Kamel, H. N., et al. (2009). Kamel, H. N., et al, J. Nat. Prod. 72, 900 (2009). J. Nat. Prod..

Showing NP-Card for polymaxenolide A (NP0034381)

MOL for NP0034381 (polymaxenolide A)

3D MOL for NP0034381 (polymaxenolide A)

3D SDF for NP0034381 (polymaxenolide A)

3D-SDF for NP0034381 (polymaxenolide A)

PDB for NP0034381 (polymaxenolide A)

3D PDB for NP0034381 (polymaxenolide A)

SMILES for NP0034381 (polymaxenolide A)

INCHI for NP0034381 (polymaxenolide A)

Structure for NP0034381 (polymaxenolide A)

3D Structure for NP0034381 (polymaxenolide A)