NP-MRD: Showing NP-Card for 6,9,15,18,23,27,32-heptamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),23,32-tetraene-13,21-dione (NP0321896)

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Record Information

Version

2.0

Created at

2022-09-12 00:20:54 UTC

Updated at

2022-09-12 00:20:54 UTC

NP-MRD ID

NP0321896

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,9,15,18,23,27,32-heptamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),23,32-tetraene-13,21-dione

Description

6,9,15,18,23,27,32-Heptamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]Tetratriaconta-3(24),4,22,32-tetraene-13,21-dione belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 6,9,15,18,23,27,32-Heptamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]Tetratriaconta-3(24),4,22,32-tetraene-13,21-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171522322D          

 46 53  0  0  0  0            999 V2000
    1.3174   -2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -1.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   -1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778   -0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437   -0.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529   -0.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967   -1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059   -1.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498   -1.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844   -2.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283   -3.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -3.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375   -2.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028   -2.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151   -0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2243   -0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0334   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5773   -1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8426   -0.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3865   -1.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6518   -0.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0048   -0.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0466   -2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8099   -3.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1090   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937    0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982    0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    0.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    1.3528    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 16 33  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
  9 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  2 39  1  0  0  0  0
  7 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
  7 42  1  0  0  0  0
 42 43  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END

     RDKit          3D

102109  0  0  0  0  0  0  0  0999 V2000
    7.9142   -1.6960   -2.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6344   -1.6179   -1.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8654    1.4060    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642    1.7904    0.7535 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1524    3.0780    2.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3718    1.5100    1.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672    2.5778    1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6053    2.0224    0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549    1.4694   -0.6590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5104    0.5744   -0.9695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0853    0.6322   -2.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441   -0.8979   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560   -1.1850   -1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  1  0
  7  6  1  0
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  4 15  1  0
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  9 24  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
  9  7  1  0
  9 14  1  0
 12 14  1  0
 23 17  1  0
 29 19  1  0
 45 33  1  0
 45 28  1  0
 41 35  1  0
  8 58  1  0
  8 59  1  0
  8 60  1  0
  7 57  1  1
  6 55  1  0
  6 56  1  0
  5 53  1  0
  5 54  1  0
  4 52  1  6
 15 67  1  0
 15 68  1  0
 18 69  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  6
 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  6
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 40 91  1  0
 40 92  1  0
 42 93  1  0
 42 94  1  0
 42 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 44 99  1  0
 46100  1  0
 46101  1  0
 46102  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 13 64  1  0
 13 65  1  0
 13 66  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  1 47  1  0
  1 48  1  0
M  END


  Mrv1533004171522322D          

 46 53  0  0  0  0            999 V2000
    1.3174   -2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -1.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   -1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778   -0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437   -0.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529   -0.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967   -1.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059   -1.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498   -1.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844   -2.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283   -3.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -3.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375   -2.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028   -2.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151   -0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2243   -0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0334   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5773   -1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8426   -0.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3865   -1.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6518   -0.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4610   -0.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0048   -0.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8140   -0.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7395   -1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9303   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4742   -2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6650   -2.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8558   -2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120   -2.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0466   -2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753   -2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099   -3.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314   -2.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -2.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828   -0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937    0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982    0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    0.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    1.3528    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 16 33  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
  9 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  2 39  1  0  0  0  0
  7 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
  7 42  1  0  0  0  0
 42 43  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321896

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC(CC23OC4=CC5=C(C(=O)CC6C5(C)CCC5(C)C7CCC(=O)CC7(C)CCC65C)C(C)=C4OC12CC=C3C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C42H56O4/c1-24(2)28-11-10-25(3)41-15-14-26(4)42(41,22-28)45-32-20-30-35(27(5)36(32)46-41)31(44)21-34-38(30,7)17-19-39(8)33-13-12-29(43)23-37(33,6)16-18-40(34,39)9/h14,20,25,28,33-34H,1,10-13,15-19,21-23H2,2-9H3

> <INCHI_KEY>
BFMIALGEXJWOGF-UHFFFAOYSA-N

> <FORMULA>
C42H56O4

> <MOLECULAR_WEIGHT>
624.906

> <EXACT_MASS>
624.417860283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
74.26846220679283

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,9,15,18,23,27,32-heptamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),23,32-tetraene-13,21-dione

> <ALOGPS_LOGP>
8.53

> <JCHEM_LOGP>
8.957220306333333

> <ALOGPS_LOGS>
-6.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.476078543997637

> <JCHEM_PKA_STRONGEST_BASIC>
-4.674282746817655

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
184.15560000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,9,15,18,23,27,32-heptamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),23,32-tetraene-13,21-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       2.459  -5.067   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.617  -3.535   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.306  -2.728   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.120  -1.199   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.199  -0.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.730  -0.258   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.562  -1.555   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.072  -1.255   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.087  -2.413   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.598  -2.113   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.613  -3.271   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.118  -4.729   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.133  -5.887   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.638  -7.345   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.643  -5.587   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.139  -4.128   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.123  -2.970   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.108  -1.812   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.619  -1.512   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.129  -1.212   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.144  -2.370   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.640  -0.912   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.655  -2.070   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.150  -0.612   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.660  -0.312   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.676  -1.470   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      20.186  -1.169   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.180  -2.928   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.670  -3.228   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.685  -4.386   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.175  -4.686   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.664  -4.986   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.649  -3.828   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.154  -5.286   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.607  -5.029   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.112  -6.487   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.592  -3.871   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.081  -4.171   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.066  -3.013   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.526  -2.993   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.070  -1.522   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.328  -0.633   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.348   0.907   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.677   1.349   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.161   1.621   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.670   2.525   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   44                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   39   42                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   37                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   35                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   33                                                  
CONECT   17   16   11   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   33                                             
CONECT   22   21                                                            
CONECT   23   21   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   16   21   34                                             
CONECT   34   33                                                            
CONECT   35   12   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35    9   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38    2    7   40                                             
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41    7   43                                                  
CONECT   43   42                                                            
CONECT   44    5   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₆O₄

Average Mass

624.9060 Da

Monoisotopic Mass

624.41786 Da

IUPAC Name

6,9,15,18,23,27,32-heptamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),23,32-tetraene-13,21-dione

Traditional Name

6,9,15,18,23,27,32-heptamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),23,32-tetraene-13,21-dione

CAS Registry Number

Not Available

SMILES

CC1CCC(CC23OC4=CC5=C(C(=O)CC6C5(C)CCC5(C)C7CCC(=O)CC7(C)CCC65C)C(C)=C4OC12CC=C3C)C(C)=C

InChI Identifier

InChI=1S/C42H56O4/c1-24(2)28-11-10-25(3)41-15-14-26(4)42(41,22-28)45-32-20-30-35(27(5)36(32)46-41)31(44)21-34-38(30,7)17-19-39(8)33-13-12-29(43)23-37(33,6)16-18-40(34,39)9/h14,20,25,28,33-34H,1,10-13,15-19,21-23H2,2-9H3

InChI Key

BFMIALGEXJWOGF-UHFFFAOYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Phenanthrene
Tetralin
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Benzenoid
Para-dioxin
Cyclic ketone
Ketone
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	8.53	ALOGPS
logP	8.96	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	16.48	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	184.16 m³·mol⁻¹	ChemAxon
Polarizability	74.27 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6,9,15,18,23,27,32-heptamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),23,32-tetraene-13,21-dione (NP0321896)

MOL for NP0321896 (6,9,15,18,23,27,32-heptamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),23,32-tetraene-13,21-dione)

3D MOL for NP0321896 (6,9,15,18,23,27,32-heptamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),23,32-tetraene-13,21-dione)

3D SDF for NP0321896 (6,9,15,18,23,27,32-heptamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),23,32-tetraene-13,21-dione)

3D-SDF for NP0321896 (6,9,15,18,23,27,32-heptamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),23,32-tetraene-13,21-dione)

PDB for NP0321896 (6,9,15,18,23,27,32-heptamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),23,32-tetraene-13,21-dione)

3D PDB for NP0321896 (6,9,15,18,23,27,32-heptamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),23,32-tetraene-13,21-dione)

SMILES for NP0321896 (6,9,15,18,23,27,32-heptamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),23,32-tetraene-13,21-dione)

INCHI for NP0321896 (6,9,15,18,23,27,32-heptamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),23,32-tetraene-13,21-dione)

Structure for NP0321896 (6,9,15,18,23,27,32-heptamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),23,32-tetraene-13,21-dione)

3D Structure for NP0321896 (6,9,15,18,23,27,32-heptamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3,5(22),23,32-tetraene-13,21-dione)