NP-MRD: Showing NP-Card for (24R*)-24-methyldammara-21,25-diene-3beta-ol (NP0029686)

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Record Information

Version

2.0

Created at

2021-06-19 21:14:55 UTC

Updated at

2021-06-29 23:57:13 UTC

NP-MRD ID

NP0029686

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(24R*)-24-methyldammara-21,25-diene-3beta-ol

Provided By

JEOL Database JEOL Logo

Description

(24R*)-24-methyldammara-21,25-diene-3beta-ol is found in carnauba wax. (24R*)-24-methyldammara-21,25-diene-3beta-ol was first documented in 2006 (Cysne, J. B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123143D          

 84 87  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    3.3790   -4.9447    1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854   -5.2586    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -5.6855    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668   -7.2037    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828   -6.9458   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207   -7.7841    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725   -6.3308    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578   -6.1905   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -7.6625   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -6.4807   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -4.1565    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -4.4556   -2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782   -4.9842   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383   -2.7898   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -2.8303   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775   -1.4392   -3.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -2.6351   -3.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674   -0.9532   -2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 13  1  0
 15 16  1  0
 16 17  1  0
 19 18  1  0
  4  5  1  0
  2  3  1  0
 22 21  1  0
 19 20  1  6
 23 25  1  0
 23 24  1  0
 15 13  1  0
 25 28  1  0
 19 21  1  0
 19 28  1  0
  5  7  1  0
  1  2  2  3
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10 15  1  0
  7  8  2  3
 28 77  1  1
 28 29  1  0
 15 56  1  6
 10  2  1  0
 29 30  1  0
  7  9  1  0
 30 31  1  0
  5  6  1  0
 18 31  1  0
 31 32  1  6
 22 23  1  0
 18 61  1  1
  3  4  1  0
 13 14  1  1
 25 26  1  1
 18 17  1  0
 25 27  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  6
  8 43  1  0
  8 44  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  1
 21 65  1  0
 21 66  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  0
 30 81  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 24 70  1  0
 12 51  1  0
 12 52  1  0
 11 49  1  0
 11 50  1  0
 10 48  1  1
  9 45  1  0
  9 46  1  0
  9 47  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
M  END


  Mrv1652306192123143D          

 84 87  0  0  0  0            999 V2000
   -0.2754    3.5323   -2.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    3.3560   -1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    4.3690   -0.4041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0242    5.2421    0.1889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4942    6.3137    1.1646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6391    7.2289    1.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454    5.7358    2.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292    6.0542    2.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    4.7957    3.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497    2.1428   -0.8015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5239    1.7960   -1.4321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5048    0.2799   -1.7240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4046   -0.2953   -0.8018 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0212   -0.3510    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504    0.8335   -0.9453 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8406    0.6326   -0.0212 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5128   -0.7219   -0.3021 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5252   -1.9228   -0.2713 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2065   -3.3609   -0.3583 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9849   -3.5503   -1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298   -3.5072    0.8106 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7327   -4.9318    1.0348 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5948   -5.9268    1.2331 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1506   -7.2326    1.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430   -5.9123    0.0859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6526   -6.7888    0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895   -6.5863   -1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -4.4280   -0.1311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0824   -4.2589   -1.1490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7233   -2.8691   -1.0406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7320   -1.6897   -1.2177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3264   -1.6690   -2.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    4.4041   -3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344    2.8092   -3.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    5.0168   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307    3.8336    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738    4.6167    0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516    5.7457   -0.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019    6.9472    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739    7.7494    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436    6.6667    2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829    7.9906    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805    6.7303    1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    5.6487    3.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756    5.2846    3.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228    3.9033    2.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281    4.4578    4.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167    2.3425    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3227    2.0307   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503    2.3576   -2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691    0.1578   -2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861   -0.1760   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866    0.6200    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193   -0.6911    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945   -1.0105    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473    0.8260   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    1.4319   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    0.6859    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170   -0.6621   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -0.8531    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292   -1.9106    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896   -4.0281   -2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -2.6050   -2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -4.1736   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028   -2.8670    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -3.1596    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790   -4.9447    1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854   -5.2586    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -5.6855    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668   -7.2037    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828   -6.9458   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207   -7.7841    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725   -6.3308    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578   -6.1905   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -7.6625   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -6.4807   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -4.1565    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -4.4556   -2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782   -4.9842   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383   -2.7898   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -2.8303   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775   -1.4392   -3.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -2.6351   -3.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674   -0.9532   -2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 19 18  1  0  0  0  0
  4  5  1  0  0  0  0
  2  3  1  0  0  0  0
 22 21  1  0  0  0  0
 19 20  1  6  0  0  0
 23 25  1  0  0  0  0
 23 24  1  0  0  0  0
 15 13  1  0  0  0  0
 25 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  2  3  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10 15  1  0  0  0  0
  7  8  2  3  0  0  0
 28 77  1  1  0  0  0
 28 29  1  0  0  0  0
 15 56  1  6  0  0  0
 10  2  1  0  0  0  0
 29 30  1  0  0  0  0
  7  9  1  0  0  0  0
 30 31  1  0  0  0  0
  5  6  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  6  0  0  0
 22 23  1  0  0  0  0
 18 61  1  1  0  0  0
  3  4  1  0  0  0  0
 13 14  1  1  0  0  0
 25 26  1  1  0  0  0
 18 17  1  0  0  0  0
 25 27  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  6  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  1  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 24 70  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 10 48  1  1  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029686

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-30(8)24(23)12-13-26-29(7)17-16-27(32)28(5,6)25(29)15-19-31(26,30)9/h21,23-27,32H,1,4,10-19H2,2-3,5-9H3/t21-,23-,24-,25+,26-,27+,29+,30-,31-/m1/s1

> <INCHI_KEY>
QSMZBXCFPISKND-UQGNEFAWSA-N

> <FORMULA>
C31H52O

> <MOLECULAR_WEIGHT>
440.756

> <EXACT_MASS>
440.401816294

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
56.0729273753451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,7R,10R,11R,14S,15R)-14-[(5R)-5,6-dimethylhepta-1,6-dien-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

> <ALOGPS_LOGP>
7.43

> <JCHEM_LOGP>
8.153216782666664

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489433390177716

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218351362667

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
137.2149

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,7R,10R,11R,14S,15R)-14-[(5R)-5,6-dimethylhepta-1,6-dien-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
   -0.2754    3.5323   -2.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    3.3560   -1.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    4.3690   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0242    5.2421    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942    6.3137    1.1646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6391    7.2289    1.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454    5.7358    2.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292    6.0542    2.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    4.7957    3.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497    2.1428   -0.8015 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8228    3.9033    2.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3167    2.3425    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3227    2.0307   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503    2.3576   -2.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691    0.1578   -2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861   -0.1760   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866    0.6200    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193   -0.6911    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945   -1.0105    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473    0.8260   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    1.4319   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    0.6859    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170   -0.6621   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -0.8531    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292   -1.9106    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896   -4.0281   -2.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -2.6050   -2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -4.1736   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028   -2.8670    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -3.1596    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790   -4.9447    1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3854   -5.2586    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -5.6855    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668   -7.2037    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828   -6.9458   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207   -7.7841    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725   -6.3308    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578   -6.1905   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -7.6625   -1.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -6.4807   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -4.1565    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -4.4556   -2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782   -4.9842   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5383   -2.7898   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1959   -2.8303   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775   -1.4392   -3.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212   -2.6351   -3.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674   -0.9532   -2.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 13  1  0
 15 16  1  0
 16 17  1  0
 19 18  1  0
  4  5  1  0
  2  3  1  0
 22 21  1  0
 19 20  1  6
 23 25  1  0
 23 24  1  0
 15 13  1  0
 25 28  1  0
 19 21  1  0
 19 28  1  0
  5  7  1  0
  1  2  2  3
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10 15  1  0
  7  8  2  3
 28 77  1  1
 28 29  1  0
 15 56  1  6
 10  2  1  0
 29 30  1  0
  7  9  1  0
 30 31  1  0
  5  6  1  0
 18 31  1  0
 31 32  1  6
 22 23  1  0
 18 61  1  1
  3  4  1  0
 13 14  1  1
 25 26  1  1
 18 17  1  0
 25 27  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  6
  8 43  1  0
  8 44  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  1
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 21 66  1  0
 29 78  1  0
 29 79  1  0
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 16 57  1  0
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 17 59  1  0
 17 60  1  0
 20 62  1  0
 20 63  1  0
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 24 70  1  0
 12 51  1  0
 12 52  1  0
 11 49  1  0
 11 50  1  0
 10 48  1  1
  9 45  1  0
  9 46  1  0
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  6 40  1  0
  6 41  1  0
  6 42  1  0
 32 82  1  0
 32 83  1  0
 32 84  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.275   3.532  -2.715  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.450   3.356  -1.393  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.090   4.369  -0.404  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.024   5.242   0.189  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.494   6.314   1.165  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.639   7.229   1.614  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.245   5.736   2.366  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.529   6.054   2.607  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.497   4.796   3.278  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.150   2.143  -0.802  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.524   1.796  -1.432  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.505   0.280  -1.724  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.405  -0.295  -0.802  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.021  -0.351   0.636  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.350   0.834  -0.945  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.841   0.633  -0.021  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.513  -0.722  -0.302  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.525  -1.923  -0.271  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.206  -3.361  -0.358  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.985  -3.550  -1.682  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.230  -3.507   0.811  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.733  -4.932   1.035  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.595  -5.927   1.233  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.151  -7.233   1.387  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.543  -5.912   0.086  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.653  -6.789   0.553  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.089  -6.586  -1.189  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.066  -4.428  -0.131  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.082  -4.259  -1.149  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.723  -2.869  -1.041  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.732  -1.690  -1.218  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.326  -1.669  -2.720  0.00  0.00           C+0
HETATM   33  H   UNK     0       0.238   4.404  -3.109  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.634   2.809  -3.441  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.830   5.017  -0.892  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.631   3.834   0.385  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.774   4.617   0.689  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.552   5.746  -0.633  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.202   6.947   0.597  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.074   7.749   0.754  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.444   6.667   2.100  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.283   7.991   2.317  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.080   6.730   1.960  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.067   5.649   3.459  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.376   5.285   3.709  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.823   3.903   2.735  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.128   4.458   4.112  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.317   2.342   0.265  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.323   2.031  -0.718  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.750   2.358  -2.344  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.269   0.158  -2.784  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.486  -0.176  -1.556  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.387   0.620   0.982  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.319  -0.691   1.398  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.894  -1.010   0.665  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.047   0.826  -1.968  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.575   1.432  -0.172  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.536   0.686   1.030  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.017  -0.662  -1.272  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.299  -0.853   0.448  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.129  -1.911   0.752  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.390  -4.028  -2.461  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.358  -2.605  -2.082  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.875  -4.174  -1.562  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.103  -2.867   0.637  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.771  -3.160   1.746  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.379  -4.945   1.922  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.385  -5.259   0.218  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.090  -5.686   2.178  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.767  -7.204   2.139  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.383  -6.946  -0.247  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.321  -7.784   0.871  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.173  -6.331   1.402  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.058  -6.191  -1.496  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.235  -7.662  -1.035  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.396  -6.481  -2.029  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.385  -4.157   0.839  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.749  -4.456  -2.171  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.878  -4.984  -0.953  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.538  -2.790  -1.771  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.196  -2.830  -0.054  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.178  -1.439  -3.367  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.021  -2.635  -3.080  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.467  -0.953  -2.943  0.00  0.00           H+0
CONECT    1    2   33   34                                                  
CONECT    2    3    1   10                                                  
CONECT    3    2    4   35   36                                             
CONECT    4    5    3   37   38                                             
CONECT    5    4    7    6   39                                             
CONECT    6    5   40   41   42                                             
CONECT    7    5    8    9                                                  
CONECT    8    7   43   44                                                  
CONECT    9    7   45   46   47                                             
CONECT   10   11   15    2   48                                             
CONECT   11   12   10   49   50                                             
CONECT   12   13   11   51   52                                             
CONECT   13   31   15   12   14                                             
CONECT   14   13   53   54   55                                             
CONECT   15   16   13   10   56                                             
CONECT   16   15   17   57   58                                             
CONECT   17   16   18   59   60                                             
CONECT   18   19   31   61   17                                             
CONECT   19   18   20   21   28                                             
CONECT   20   19   62   63   64                                             
CONECT   21   22   19   65   66                                             
CONECT   22   21   23   67   68                                             
CONECT   23   25   24   22   69                                             
CONECT   24   23   70                                                       
CONECT   25   23   28   26   27                                             
CONECT   26   25   71   72   73                                             
CONECT   27   25   74   75   76                                             
CONECT   28   25   19   77   29                                             
CONECT   29   28   30   78   79                                             
CONECT   30   29   31   80   81                                             
CONECT   31   13   30   18   32                                             
CONECT   32   31   82   83   84                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  174    0
END

RDKit          3D

84 87  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₂O

Average Mass

440.7560 Da

Monoisotopic Mass

440.40182 Da

IUPAC Name

(1R,2R,5S,7R,10R,11R,14S,15R)-14-[(5R)-5,6-dimethylhepta-1,6-dien-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

Traditional Name

(1R,2R,5S,7R,10R,11R,14S,15R)-14-[(5R)-5,6-dimethylhepta-1,6-dien-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-30(8)24(23)12-13-26-29(7)17-16-27(32)28(5,6)25(29)15-19-31(26,30)9/h21,23-27,32H,1,4,10-19H2,2-3,5-9H3/t21-,23-,24-,25+,26-,27+,29+,30-,31-/m1/s1

InChI Key

QSMZBXCFPISKND-UQGNEFAWSA-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
carnauba wax	JEOL database	Cysne, J. B., et al, Magn. Reson. Chem. 44, 641(2006)

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	7.43	ALOGPS
logP	8.15	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	137.21 m³·mol⁻¹	ChemAxon
Polarizability	56.07 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Cysne, J. B., et al. (2006). Cysne, J. B., et al, Magn. Reson. Chem. 44, 641(2006). Mag. Reson. Chem..

Showing NP-Card for (24R*)-24-methyldammara-21,25-diene-3beta-ol (NP0029686)

MOL for NP0029686 ((24R*)-24-methyldammara-21,25-diene-3beta-ol)

3D MOL for NP0029686 ((24R*)-24-methyldammara-21,25-diene-3beta-ol)

3D SDF for NP0029686 ((24R*)-24-methyldammara-21,25-diene-3beta-ol)

3D-SDF for NP0029686 ((24R*)-24-methyldammara-21,25-diene-3beta-ol)

PDB for NP0029686 ((24R*)-24-methyldammara-21,25-diene-3beta-ol)

3D PDB for NP0029686 ((24R*)-24-methyldammara-21,25-diene-3beta-ol)

SMILES for NP0029686 ((24R*)-24-methyldammara-21,25-diene-3beta-ol)

INCHI for NP0029686 ((24R*)-24-methyldammara-21,25-diene-3beta-ol)

Structure for NP0029686 ((24R*)-24-methyldammara-21,25-diene-3beta-ol)

3D Structure for NP0029686 ((24R*)-24-methyldammara-21,25-diene-3beta-ol)