NP-MRD: Showing NP-Card for pseudopterosin H (NP0039124)

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Record Information

Version

2.0

Created at

2021-06-20 21:38:31 UTC

Updated at

2021-06-30 00:12:17 UTC

NP-MRD ID

NP0039124

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pseudopterosin H

Provided By

JEOL Database JEOL Logo

Description

pseudopterosin H is found in Pseudopterogorgia elisabethae. pseudopterosin H was first documented in 1990 (Roussis, V., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123383D          

 75 78  0  0  0  0            999 V2000
    3.3212   -2.7461   -1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -2.0838   -2.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -0.8919   -2.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -2.9976   -2.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -2.4649   -3.6115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7622   -1.6180   -2.8157 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3197   -3.8153   -0.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
    3.3212   -2.7461   -1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -2.0838   -2.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  2  3
 11 13  2  0
 26 27  1  0
 14 13  1  0
 26 28  1  0
  5 34  1  0
 20 53  1  1
 34 32  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
 32 33  1  0
 34 35  1  0
  5  4  1  0
 33 73  1  0
 32 72  1  6
  6 40  1  1
 35 75  1  0
 34 74  1  1
 30 68  1  1
 31 69  1  0
 31 70  1  0
 31 71  1  0
  5 39  1  6
 10 41  1  0
 24 60  1  6
 23 58  1  0
 23 59  1  0
 21 54  1  6
 19 51  1  0
 19 52  1  0
 18 49  1  0
 18 50  1  0
 16 45  1  6
 12 42  1  0
 12 43  1  0
 12 44  1  0
 25 61  1  0
 17 46  1  0
 17 47  1  0
 17 48  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
 28 66  1  0
 28 67  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END


  Mrv1652306202123383D          

 75 78  0  0  0  0            999 V2000
    3.3212   -2.7461   -1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -2.0838   -2.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -0.8919   -2.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -2.9976   -2.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -2.4649   -3.6115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7622   -1.6180   -2.8157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3144   -2.3757   -1.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -1.8384   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713   -2.5819    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197   -3.8153   -0.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505   -2.1082    1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -2.9479    2.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -0.8678    1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788   -0.1194    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5198   -0.6401    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360    0.0838   -0.7382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8841   -0.7944   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893    1.4027   -0.0980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9338    2.1255    0.5650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4173    1.2597    1.7195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2761    1.9516    2.4973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6267    3.3640    2.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    1.0746    3.7094 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5252   -0.3244    3.3098 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2162   -1.2483    4.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348   -1.6145    5.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480   -1.1358    5.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602   -2.5693    6.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -1.1868   -3.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511   -2.2624   -4.2943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6369   -1.6328   -5.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376   -3.1994   -5.1008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1174   -2.5398   -6.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -3.6642   -4.2415 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4493   -4.4034   -5.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424   -3.0326   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -3.6320   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790   -2.0512   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -1.8676   -4.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659   -0.7088   -2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743   -4.0153   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224   -3.6016    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383   -2.3302    2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828   -3.5778    2.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430    0.3538   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -1.0963    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6644   -0.2495   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822   -1.7086   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715    1.2215    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436    2.0443   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    2.3338   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    3.0879    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    1.0875    2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    2.0227    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    3.7542    3.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758    3.3765    3.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    4.0603    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    1.0061    4.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    1.5516    4.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066   -0.2325    3.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -1.6520    4.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412   -0.3641    4.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5729   -0.7073    6.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451   -1.9734    5.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974   -2.0904    7.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691   -2.9027    6.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -3.4592    6.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412   -2.8377   -3.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372   -2.3964   -5.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023   -1.0192   -4.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097   -0.9627   -5.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032   -4.0641   -5.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165   -3.1334   -6.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041   -4.3563   -3.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -4.5856   -4.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 21  1  0  0  0  0
 21 20  1  0  0  0  0
 15 14  2  0  0  0  0
 30 31  1  0  0  0  0
  6  7  1  0  0  0  0
 32 30  1  0  0  0  0
 30 29  1  0  0  0  0
 15 16  1  0  0  0  0
 14 20  1  0  0  0  0
 20 19  1  0  0  0  0
 19 18  1  0  0  0  0
 18 16  1  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 15  8  1  0  0  0  0
 11 12  1  0  0  0  0
 29  6  1  0  0  0  0
 24 25  1  0  0  0  0
  8  9  2  0  0  0  0
 16 17  1  0  0  0  0
  6  5  1  0  0  0  0
 21 22  1  0  0  0  0
  9 11  1  0  0  0  0
 25 26  2  3  0  0  0
 11 13  2  0  0  0  0
 26 27  1  0  0  0  0
 14 13  1  0  0  0  0
 26 28  1  0  0  0  0
  5 34  1  0  0  0  0
 20 53  1  1  0  0  0
 34 32  1  0  0  0  0
  4  2  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
  5  4  1  0  0  0  0
 33 73  1  0  0  0  0
 32 72  1  6  0  0  0
  6 40  1  1  0  0  0
 35 75  1  0  0  0  0
 34 74  1  1  0  0  0
 30 68  1  1  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
  5 39  1  6  0  0  0
 10 41  1  0  0  0  0
 24 60  1  6  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 21 54  1  6  0  0  0
 19 51  1  0  0  0  0
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 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 16 45  1  6  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 25 61  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  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
M  END
> <DATABASE_ID>
NP0039124

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])OC(=O)C([H])([H])[H])C2=C3C(=C1C([H])([H])[H])[C@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O7/c1-12(2)10-18-11-14(4)19-9-8-13(3)20-22(19)21(18)15(5)23(30)26(20)35-28-27(34-17(7)29)25(32)24(31)16(6)33-28/h10,13-14,16,18-19,24-25,27-28,30-32H,8-9,11H2,1-7H3/t13-,14-,16-,18+,19+,24+,25+,27-,28-/m0/s1

> <INCHI_KEY>
HFQFBJRODSDUQO-LIFUQVMLSA-N

> <FORMULA>
C28H40O7

> <MOLECULAR_WEIGHT>
488.621

> <EXACT_MASS>
488.277403628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.425394523859524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5S,6S)-2-{[(3S,7S,9S,9aR)-5-hydroxy-3,6,9-trimethyl-7-(2-methylprop-1-en-1-yl)-2,3,7,8,9,9a-hexahydro-1H-phenalen-4-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
4.964675533666668

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.740656428039085

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.465693138371906

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6129225455452927

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
132.9304

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S,6S)-2-{[(4S,6S,6aR,9S)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-en-1-yl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
    3.3212   -2.7461   -1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -2.0838   -2.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -0.8919   -2.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -2.9976   -2.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -2.4649   -3.6115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7622   -1.6180   -2.8157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3144   -2.3757   -1.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -1.8384   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713   -2.5819    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197   -3.8153   -0.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505   -2.1082    1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -2.9479    2.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -0.8678    1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788   -0.1194    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5198   -0.6401    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360    0.0838   -0.7382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8841   -0.7944   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893    1.4027   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338    2.1255    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173    1.2597    1.7195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2761    1.9516    2.4973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6267    3.3640    2.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    1.0746    3.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252   -0.3244    3.3098 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2162   -1.2483    4.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348   -1.6145    5.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480   -1.1358    5.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602   -2.5693    6.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -1.1868   -3.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511   -2.2624   -4.2943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6369   -1.6328   -5.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376   -3.1994   -5.1008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1174   -2.5398   -6.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -3.6642   -4.2415 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4493   -4.4034   -5.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424   -3.0326   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -3.6320   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790   -2.0512   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -1.8676   -4.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659   -0.7088   -2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743   -4.0153   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224   -3.6016    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383   -2.3302    2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828   -3.5778    2.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430    0.3538   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -1.0963    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6644   -0.2495   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822   -1.7086   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715    1.2215    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436    2.0443   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    2.3338   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    3.0879    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    1.0875    2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    2.0227    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    3.7542    3.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758    3.3765    3.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    4.0603    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    1.0061    4.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    1.5516    4.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066   -0.2325    3.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -1.6520    4.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412   -0.3641    4.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5729   -0.7073    6.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451   -1.9734    5.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974   -2.0904    7.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691   -2.9027    6.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -3.4592    6.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412   -2.8377   -3.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372   -2.3964   -5.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023   -1.0192   -4.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097   -0.9627   -5.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032   -4.0641   -5.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165   -3.1334   -6.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041   -4.3563   -3.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -4.5856   -4.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 24  1  0
 24 23  1  0
 23 21  1  0
 21 20  1  0
 15 14  2  0
 30 31  1  0
  6  7  1  0
 32 30  1  0
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  9 10  1  0
 15  8  1  0
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 29  6  1  0
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  8  9  2  0
 16 17  1  0
  6  5  1  0
 21 22  1  0
  9 11  1  0
 25 26  2  3
 11 13  2  0
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 14 13  1  0
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  5 34  1  0
 20 53  1  1
 34 32  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
 32 33  1  0
 34 35  1  0
  5  4  1  0
 33 73  1  0
 32 72  1  6
  6 40  1  1
 35 75  1  0
 34 74  1  1
 30 68  1  1
 31 69  1  0
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 31 71  1  0
  5 39  1  6
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 24 60  1  6
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  1 36  1  0
  1 37  1  0
  1 38  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       3.321  -2.746  -1.563  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.243  -2.084  -2.365  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.219  -0.892  -2.634  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.331  -2.998  -2.798  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.259  -2.465  -3.611  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.762  -1.618  -2.816  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.314  -2.376  -1.711  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.981  -1.838  -0.487  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.071  -2.582   0.271  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.320  -3.815  -0.188  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.451  -2.108   1.475  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.473  -2.948   2.200  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.024  -0.868   1.980  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.979  -0.119   1.223  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.520  -0.640   0.013  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.636   0.084  -0.738  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.884  -0.794  -0.918  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.089   1.403  -0.098  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.934   2.126   0.565  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.417   1.260   1.720  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.276   1.952   2.497  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.627   3.364   2.974  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.030   1.075   3.709  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.525  -0.324   3.310  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.216  -1.248   4.477  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.035  -1.615   5.485  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.448  -1.136   5.668  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.560  -2.569   6.548  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.818  -1.187  -3.690  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.551  -2.262  -4.294  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.637  -1.633  -5.159  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.638  -3.199  -5.101  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.117  -2.540  -6.264  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.460  -3.664  -4.242  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.449  -4.403  -5.080  0.00  0.00           O+0
HETATM   36  H   UNK     0       4.142  -3.033  -2.224  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.935  -3.632  -1.053  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.679  -2.051  -0.799  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.703  -1.868  -4.420  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.266  -0.709  -2.458  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.274  -4.015  -0.934  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.022  -3.602   1.515  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.238  -2.330   2.678  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.983  -3.578   2.948  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.243   0.354  -1.724  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.295  -1.096   0.052  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.664  -0.250  -1.461  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.682  -1.709  -1.479  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.872   1.222   0.652  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.544   2.044  -0.863  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.139   2.334  -0.163  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.305   3.088   0.932  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.256   1.087   2.411  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.621   2.023   1.867  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.151   3.754   3.640  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.576   3.377   3.521  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.703   4.060   2.134  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.874   1.006   4.333  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.790   1.552   4.343  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.607  -0.233   3.153  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.798  -1.652   4.465  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.741  -0.364   4.953  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.573  -0.707   6.668  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.145  -1.973   5.562  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.597  -2.090   7.532  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.469  -2.903   6.380  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.198  -3.459   6.569  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.041  -2.838  -3.500  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.237  -2.396  -5.663  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.302  -1.019  -4.542  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.210  -0.963  -5.913  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.203  -4.064  -5.466  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.417  -3.133  -6.603  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.804  -4.356  -3.464  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.238  -4.586  -4.534  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    6   34    4   39                                             
CONECT    6    7   29    5   40                                             
CONECT    7    6    8                                                       
CONECT    8    7   15    9                                                  
CONECT    9   10    8   11                                                  
CONECT   10    9   41                                                       
CONECT   11   12    9   13                                                  
CONECT   12   11   42   43   44                                             
CONECT   13   24   11   14                                                  
CONECT   14   15   20   13                                                  
CONECT   15   14   16    8                                                  
CONECT   16   15   18   17   45                                             
CONECT   17   16   46   47   48                                             
CONECT   18   19   16   49   50                                             
CONECT   19   20   18   51   52                                             
CONECT   20   21   14   19   53                                             
CONECT   21   23   20   22   54                                             
CONECT   22   21   55   56   57                                             
CONECT   23   24   21   58   59                                             
CONECT   24   13   23   25   60                                             
CONECT   25   24   26   61                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   62   63   64                                             
CONECT   28   26   65   66   67                                             
CONECT   29   30    6                                                       
CONECT   30   31   32   29   68                                             
CONECT   31   30   69   70   71                                             
CONECT   32   30   34   33   72                                             
CONECT   33   32   73                                                       
CONECT   34    5   32   35   74                                             
CONECT   35   34   75                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41   10                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   17                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
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
    3.3212   -2.7461   -1.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -2.0838   -2.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -0.8919   -2.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -2.9976   -2.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -2.4649   -3.6115 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7622   -1.6180   -2.8157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3144   -2.3757   -1.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -1.8384   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713   -2.5819    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197   -3.8153   -0.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505   -2.1082    1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -2.9479    2.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244   -0.8678    1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5198   -0.6401    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4173    1.2597    1.7195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2761    1.9516    2.4973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6267    3.3640    2.9742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    1.0746    3.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252   -0.3244    3.3098 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2162   -1.2483    4.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348   -1.6145    5.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480   -1.1358    5.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602   -2.5693    6.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -1.1868   -3.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511   -2.2624   -4.2943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6369   -1.6328   -5.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376   -3.1994   -5.1008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1174   -2.5398   -6.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -3.6642   -4.2415 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4493   -4.4034   -5.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424   -3.0326   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9346   -3.6320   -1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790   -2.0512   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -1.8676   -4.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659   -0.7088   -2.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743   -4.0153   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224   -3.6016    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383   -2.3302    2.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828   -3.5778    2.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430    0.3538   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -1.0963    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6644   -0.2495   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822   -1.7086   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715    1.2215    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436    2.0443   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    2.3338   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046    3.0879    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    1.0875    2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    2.0227    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    3.7542    3.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5758    3.3765    3.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    4.0603    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    1.0061    4.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7902    1.5516    4.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066   -0.2325    3.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -1.6520    4.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412   -0.3641    4.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5729   -0.7073    6.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451   -1.9734    5.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974   -2.0904    7.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691   -2.9027    6.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -3.4592    6.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412   -2.8377   -3.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372   -2.3964   -5.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023   -1.0192   -4.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097   -0.9627   -5.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032   -4.0641   -5.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165   -3.1334   -6.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041   -4.3563   -3.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -4.5856   -4.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 24  1  0
 24 23  1  0
 23 21  1  0
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  6  7  1  0
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  2  1  1  0
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 27 62  1  0
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 28 67  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀O₇

Average Mass

488.6210 Da

Monoisotopic Mass

488.27740 Da

IUPAC Name

(2S,3S,4R,5S,6S)-2-{[(3S,7S,9S,9aR)-5-hydroxy-3,6,9-trimethyl-7-(2-methylprop-1-en-1-yl)-2,3,7,8,9,9a-hexahydro-1H-phenalen-4-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl acetate

Traditional Name

(2S,3S,4R,5S,6S)-2-{[(4S,6S,6aR,9S)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-en-1-yl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])OC(=O)C([H])([H])[H])C2=C3C(=C1C([H])([H])[H])[C@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H40O7/c1-12(2)10-18-11-14(4)19-9-8-13(3)20-22(19)21(18)15(5)23(30)26(20)35-28-27(34-17(7)29)25(32)24(31)16(6)33-28/h10,13-14,16,18-19,24-25,27-28,30-32H,8-9,11H2,1-7H3/t13-,14-,16-,18+,19+,24+,25+,27-,28-/m0/s1

InChI Key

HFQFBJRODSDUQO-LIFUQVMLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 360 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 360 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, 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, 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
Antillogorgia elisabethae	JEOL database	Roussis, V., et al, J. Org. Chem. 55, 4916 (1990).

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	3.97	ALOGPS
logP	4.96	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	10.47	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	132.93 m³·mol⁻¹	ChemAxon
Polarizability	54.43 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Roussis, V., et al. (1990). Roussis, V., et al, J. Org. Chem. 55, 4916 (1990).. J. Org. Chem..

Showing NP-Card for pseudopterosin H (NP0039124)

MOL for NP0039124 (pseudopterosin H)

3D MOL for NP0039124 (pseudopterosin H)

3D SDF for NP0039124 (pseudopterosin H)

3D-SDF for NP0039124 (pseudopterosin H)

PDB for NP0039124 (pseudopterosin H)

3D PDB for NP0039124 (pseudopterosin H)

SMILES for NP0039124 (pseudopterosin H)

INCHI for NP0039124 (pseudopterosin H)

Structure for NP0039124 (pseudopterosin H)

3D Structure for NP0039124 (pseudopterosin H)