NP-MRD: Showing NP-Card for (1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-7-hydroxy-6-methylheptan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9z)-hexadec-9-enoate (NP0318776)

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Record Information

Version

2.0

Created at

2022-09-11 19:28:09 UTC

Updated at

2022-09-11 19:28:09 UTC

NP-MRD ID

NP0318776

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-7-hydroxy-6-methylheptan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9z)-hexadec-9-enoate

Description

Lanoscopariol belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety. (1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-7-hydroxy-6-methylheptan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9z)-hexadec-9-enoate is found in Artemisia scoparia. Based on a literature review very few articles have been published on Lanoscopariol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112221282D          

 49 52  0  0  1  0            999 V2000
   -9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0405   -8.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -9.6270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7069   -9.4555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9618   -8.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589  -10.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659   -9.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6179  -10.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249  -10.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6798   -9.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9769  -10.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7839  -10.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644  -10.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439  -10.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9049   -9.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773   -8.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -7.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 33 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 27 45  1  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  6  0  0  0
 24 47  1  0  0  0  0
 19 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

129132  0  0  0  0  0  0  0  0999 V2000
   15.1451   -1.1120    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514   -0.8058   -0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9134   -1.2947   -1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5357   -0.8582   -1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6800   -0.8507   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9764    0.1524    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232   -0.0636    1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1136    0.9008    1.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0648    2.2623    1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7025    2.5479    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2541    1.7036   -1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347    1.5521   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452    0.2187    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122    0.0641    1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    0.1626    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991    0.2211   -0.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209    0.1990    0.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533    0.2954    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3588    1.5542    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063    1.5346    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    0.4712   -0.2412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4663    0.8732   -1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936   -0.7740    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511   -1.7388    0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345   -1.7271    0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508   -0.3198    0.9990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2809    0.5788   -0.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0381    0.2171   -1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5258    0.5673   -1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1615   -0.1846   -0.0513 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.3910    0.3823    0.5107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6914    0.2114   -0.2345 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.2584    0.0057    1.1810 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.2345   -0.2402    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2947   -1.7279    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1218    0.3288   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0226   -1.1420   -1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9239   -2.4492   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2137   -1.2908   -2.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37107  1  0
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 38109  1  0
 39110  1  6
 40111  1  0
 40112  1  0
 40113  1  0
 41114  1  0
 41115  1  0
 42116  1  0
M  END


  Mrv1652309112221282D          

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    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7839  -10.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644  -10.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439  -10.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9049   -9.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773   -8.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -7.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 33 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 27 45  1  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  6  0  0  0
 24 47  1  0  0  0  0
 19 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318776

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC\C=C/CCCCCCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@@]4(C)[C@H]3CC=C2C1(C)C)[C@H](C)CCCC(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-25-42(48)49-41-30-31-44(6)38-29-33-45(7)37(36(3)24-22-23-35(2)34-47)28-32-46(45,8)39(38)26-27-40(44)43(41,4)5/h14-15,27,35-39,41,47H,9-13,16-26,28-34H2,1-8H3/b15-14-/t35?,36-,37-,38+,39+,41-,44-,45-,46+/m1/s1

> <INCHI_KEY>
AYOZOXPTAUDFLM-IQEFKXHGSA-N

> <FORMULA>
C46H80O3

> <MOLECULAR_WEIGHT>
681.143

> <EXACT_MASS>
680.610746436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
88.11352692628574

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5R,10S,11S,14R,15R)-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z)-hexadec-9-enoate

> <JCHEM_LOGP>
13.356317186000004

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.41832287471465

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7410234098071693

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
210.52100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5R,10S,11S,14R,15R)-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z)-hexadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0     -17.338  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.004  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.004  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.670  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.670 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337 -10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003 -13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.409 -16.314   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.147 -17.970   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.653 -17.650   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.129 -16.186   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.683 -18.795   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.190 -18.475   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.220 -19.619   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.726 -19.299   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.202 -17.834   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.757 -20.443   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.263 -20.123   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.520 -19.377   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.989 -19.216   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.423 -18.615   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.518 -15.936   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.205 -14.684   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   47                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   28                                             
CONECT   23   22                                                            
CONECT   24   22   25   47                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   45                                                  
CONECT   28   27   22   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   45                                             
CONECT   32   31                                                            
CONECT   33   31   34   43                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   33   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   27   31   46                                             
CONECT   46   45                                                            
CONECT   47   24   19   48   49                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₈₀O₃

Average Mass

681.1430 Da

Monoisotopic Mass

680.61075 Da

IUPAC Name

(1S,2R,5R,10S,11S,14R,15R)-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z)-hexadec-9-enoate

Traditional Name

(1S,2R,5R,10S,11S,14R,15R)-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z)-hexadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCC\C=C/CCCCCCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@@]4(C)[C@H]3CC=C2C1(C)C)[C@H](C)CCCC(C)CO

InChI Identifier

InChI=1S/C46H80O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-25-42(48)49-41-30-31-44(6)38-29-33-45(7)37(36(3)24-22-23-35(2)34-47)28-32-46(45,8)39(38)26-27-40(44)43(41,4)5/h14-15,27,35-39,41,47H,9-13,16-26,28-34H2,1-8H3/b15-14-/t35?,36-,37-,38+,39+,41-,44-,45-,46+/m1/s1

InChI Key

AYOZOXPTAUDFLM-IQEFKXHGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Artemisia scoparia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Cholesteryl esters

Alternative Parents

Substituents

Cholesteryl ester
Triterpenoid
26-hydroxysteroid
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
14-alpha-methylsteroid
Delta-5-steroid
Fatty alcohol
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	13.36	ChemAxon
pKa (Strongest Acidic)	17.42	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	210.52 m³·mol⁻¹	ChemAxon
Polarizability	88.11 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101712355

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-7-hydroxy-6-methylheptan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9z)-hexadec-9-enoate (NP0318776)

MOL for NP0318776 ((1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-7-hydroxy-6-methylheptan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9z)-hexadec-9-enoate)

3D MOL for NP0318776 ((1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-7-hydroxy-6-methylheptan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9z)-hexadec-9-enoate)

3D SDF for NP0318776 ((1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-7-hydroxy-6-methylheptan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9z)-hexadec-9-enoate)

3D-SDF for NP0318776 ((1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-7-hydroxy-6-methylheptan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9z)-hexadec-9-enoate)

PDB for NP0318776 ((1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-7-hydroxy-6-methylheptan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9z)-hexadec-9-enoate)

3D PDB for NP0318776 ((1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-7-hydroxy-6-methylheptan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9z)-hexadec-9-enoate)

SMILES for NP0318776 ((1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-7-hydroxy-6-methylheptan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9z)-hexadec-9-enoate)

INCHI for NP0318776 ((1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-7-hydroxy-6-methylheptan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9z)-hexadec-9-enoate)

Structure for NP0318776 ((1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-7-hydroxy-6-methylheptan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9z)-hexadec-9-enoate)

3D Structure for NP0318776 ((1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-7-hydroxy-6-methylheptan-2-yl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9z)-hexadec-9-enoate)