NP-MRD: Showing NP-Card for 15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate (NP0217839)

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Record Information

Version

2.0

Created at

2022-09-05 18:18:20 UTC

Updated at

2022-09-05 18:18:20 UTC

NP-MRD ID

NP0217839

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate

Description

15-(Acetyloxy)-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-(propan-2-yl)-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]Docos-8-en-22-yl 2-methylbut-2-enoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate is found in Swietenia mahagoni. 15-(Acetyloxy)-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-(propan-2-yl)-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]Docos-8-en-22-yl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161520412D          

 51 58  0  0  0  0            999 V2000
   -0.8870    2.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    1.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    0.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577    0.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650    0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195   -0.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -1.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419   -1.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164   -1.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684   -0.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007    0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710   -0.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741    0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1193   -0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683   -0.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356   -0.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0633   -1.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -2.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   -3.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -4.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -3.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0645   -2.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   -3.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1304   -4.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416    0.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1854    0.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8578    1.1120    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  2  0  0  0  0
  3  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  4  0  0  0
 39 42  1  0  0  0  0
 27 43  1  0  0  0  0
 14 43  1  0  0  0  0
 27 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 19 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 47 51  1  0  0  0  0
M  END

     RDKit          3D

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 14  9  1  0
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 11 12  1  0
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  9  8  1  0
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  5  3  1  0
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 39 41  1  0
 21 37  1  0
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  8 47  1  0
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 42 87  1  0
 42 88  1  0
 41 86  1  6
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 49 96  1  0
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 40 83  1  0
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 40 85  1  0
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 35 79  1  0
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 34 76  1  0
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 34 78  1  0
 27 72  1  6
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 14 63  1  6
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  4 56  1  0
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  2 55  1  0
  1 52  1  0
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  1 54  1  0
 17 64  1  0
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 19 68  1  0
 19 69  1  0
 19 70  1  0
 32 75  1  0
 30 74  1  0
 29 73  1  0
M  END


  Mrv1533004161520412D          

 51 58  0  0  0  0            999 V2000
   -0.8870    2.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4456    1.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7577    0.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650    0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195   -0.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -1.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419   -1.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164   -1.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684   -0.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007    0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710   -0.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741    0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781   -0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7334   -1.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818   -1.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259   -2.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3747   -1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683   -0.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1356   -0.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699   -0.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -1.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -2.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   -3.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -4.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -3.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   -2.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645   -2.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   -3.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -2.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057   -4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -4.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510   -5.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304   -4.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416    0.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0318   -1.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686   -0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8503    0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854    0.9732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720    1.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    1.1120    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  2  0  0  0  0
  3  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  4  0  0  0
 39 42  1  0  0  0  0
 27 43  1  0  0  0  0
 14 43  1  0  0  0  0
 27 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 19 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 47 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217839

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1C2(C)CC3(O)C1(C)C14CCC5(C)C(OC(=O)C=C5C11OC(OC1C3(OC(C)=O)C2OC(=O)C(C)=CC)(O4)C(C)C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H46O13/c1-10-20(4)28(42)47-29-32(7)18-34(43)33(8,23(32)15-25(40)44-9)35-13-12-31(6)24(16-26(41)46-27(31)22-11-14-45-17-22)36(35)30(37(29,34)48-21(5)39)49-38(50-35,51-36)19(2)3/h10-11,14,16-17,19,23,27,29-30,43H,12-13,15,18H2,1-9H3

> <INCHI_KEY>
HVBVLFPWEDYRDF-UHFFFAOYSA-N

> <FORMULA>
C38H46O13

> <MOLECULAR_WEIGHT>
710.773

> <EXACT_MASS>
710.293841541

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
73.03373904929794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-(propan-2-yl)-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
4.797095876333334

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.043166312834707

> <JCHEM_PKA_STRONGEST_BASIC>
-2.862748399414024

> <JCHEM_POLAR_SURFACE_AREA>
166.26000000000005

> <JCHEM_REFRACTIVITY>
174.56740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -1.656   3.831   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.698   2.698   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.238   1.228   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.281   0.095   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.681   0.880   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.223  -0.546   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.360  -2.077   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.051  -2.374   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.078  -3.152   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.524  -2.161   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.314  -1.441   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.845  -0.666   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.015   0.938   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.610  -0.140   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.486   1.299   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.161   1.188   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.853  -0.256   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.418   1.341   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.359  -0.576   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.836  -2.040   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.806  -3.185   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.262  -4.829   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.299  -2.866   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.823  -1.401   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.234  -1.364   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.853  -0.548   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.477  -1.483   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.718  -3.029   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.053  -2.871   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.317  -3.304   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.041  -4.842   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.263  -6.172   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.025  -7.511   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.723  -6.163   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.707  -3.834   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.120  -5.417   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.215  -6.289   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.589  -5.594   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.131  -7.827   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.420  -8.669   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.335 -10.207   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.243  -8.523   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.304   0.238   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.278  -1.530   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.393  -3.018   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.648  -0.364   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.389   0.569   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.921   0.409   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.546   1.817   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.401   2.846   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.068   2.076   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8    9   35                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12   30                                             
CONECT   11   10                                                            
CONECT   12   10    6   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15   25   43                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   24                                             
CONECT   18   17                                                            
CONECT   19   17   20   47                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   17   25                                                  
CONECT   25   24   14   26   29                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   43   44                                             
CONECT   28   27   29                                                       
CONECT   29   28   25   30                                                  
CONECT   30   29   10   31   35                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30    7   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39                                                            
CONECT   43   27   14                                                       
CONECT   44   27   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   19   48   51                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   47                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  116    0
END

View in JSmol

Synonyms

Value	Source
15-(Acetyloxy)-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-(propan-2-yl)-6,11,13,21-tetraoxaheptacyclo[10.8.1.1,.0,.0,.0,.0,]docos-8-en-22-yl 2-methylbut-2-enoic acid	Generator
15-(Acetyloxy)-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-(propan-2-yl)-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₈H₄₆O₁₃

Average Mass

710.7730 Da

Monoisotopic Mass

710.29384 Da

IUPAC Name

15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-(propan-2-yl)-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)CC1C2(C)CC3(O)C1(C)C14CCC5(C)C(OC(=O)C=C5C11OC(OC1C3(OC(C)=O)C2OC(=O)C(C)=CC)(O4)C(C)C)C1=COC=C1

InChI Identifier

InChI=1S/C38H46O13/c1-10-20(4)28(42)47-29-32(7)18-34(43)33(8,23(32)15-25(40)44-9)35-13-12-31(6)24(16-26(41)46-27(31)22-11-14-45-17-22)36(35)30(37(29,34)48-21(5)39)49-38(50-35,51-36)19(2)3/h10-11,14,16-17,19,23,27,29-30,43H,12-13,15,18H2,1-9H3

InChI Key

HVBVLFPWEDYRDF-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

Species Name	Source	Reference
Swietenia mahagoni	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
25-hydroxysteroid
24-hydroxysteroid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Cholane-skeleton
Bile acid, alcohol, or derivatives
Steroid ester
Oxosteroid
3-oxo-delta-7-steroid
3-oxosteroid
Delta-7-steroid
Steroid
Prenylbenzoquinol
Long chain fatty alcohol
Fatty alcohol
Aryl ketone
Benzoyl
Hydroquinone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Acryloyl-group
Vinylogous acid
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Enone
Tertiary alcohol
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Primary alcohol
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	3.88	ALOGPS
logP	4.8	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.04	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	166.26 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	174.57 m³·mol⁻¹	ChemAxon
Polarizability	73.03 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	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

73020251

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate (NP0217839)

MOL for NP0217839 (15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate)

3D MOL for NP0217839 (15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate)

3D SDF for NP0217839 (15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate)

3D-SDF for NP0217839 (15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate)

PDB for NP0217839 (15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate)

3D PDB for NP0217839 (15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate)

SMILES for NP0217839 (15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate)

INCHI for NP0217839 (15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate)

Structure for NP0217839 (15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate)

3D Structure for NP0217839 (15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl 2-methylbut-2-enoate)