NP-MRD: Showing NP-Card for 2'S-cipadesin A (NP0033177)

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Record Information

Version

2.0

Created at

2021-06-19 23:47:39 UTC

Updated at

2021-06-30 00:02:48 UTC

NP-MRD ID

NP0033177

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2'S-cipadesin A

Provided By

JEOL Database JEOL Logo

Description

2'S-cipadesin A is found in Cipadessa baccifera. 2'S-cipadesin A was first documented in 2007 (Gan, L. -S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101473D          

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M  END

     RDKit          3D

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   -7.0308   -1.3524    5.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1206   -0.4484    1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826   -0.7245    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097   -0.6686   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254    0.3969   -4.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193    0.5409   -2.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775   -3.1564   -6.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631   -3.1747   -4.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645   -3.7752   -4.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -2.3802   -2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -1.5868   -4.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476   -1.9078   -3.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    0.5058   -3.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551    1.8127   -3.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    0.8192   -4.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0
 39  8  1  0
 17 24  1  0
 19 20  1  0
 20 21  1  0
 21 23  1  0
 23 24  1  0
 39 40  1  6
 21 22  2  0
  8  9  1  0
 24 25  1  0
 39 41  1  0
 17 18  1  1
 25 29  2  0
  9 10  1  0
  8  7  1  0
 14 30  1  0
 12 10  1  0
 29 28  1  0
 28 27  1  0
 27 26  2  0
 26 25  1  0
 12 14  1  0
  7  5  1  0
  5  3  1  0
 30 32  1  0
  3  2  1  0
 14 15  1  0
  5  6  2  0
 30 19  1  0
 17 16  1  0
 35 37  1  0
 16 15  1  0
 37 38  1  0
 34 35  1  0
 17 19  1  0
 35 36  2  0
  9 32  1  0
 10 11  2  0
 33 39  1  0
  3  4  1  0
 12 13  1  6
 30 31  1  1
 32 31  1  0
 33 12  1  0
  2  1  1  0
 33 72  1  1
  8 51  1  6
  9 52  1  1
 32 71  1  1
 13 53  1  0
 13 54  1  0
 13 55  1  0
 34 73  1  0
 34 74  1  0
 40 78  1  0
 40 79  1  0
 40 80  1  0
 41 81  1  0
 41 82  1  0
 41 83  1  0
 14 56  1  1
 16 59  1  0
 16 60  1  0
 15 57  1  0
 15 58  1  0
 19 64  1  1
 20 65  1  0
 20 66  1  0
 24 67  1  6
 18 61  1  0
 18 62  1  0
 18 63  1  0
 29 70  1  0
 27 69  1  0
 26 68  1  0
  3 47  1  1
  2 45  1  0
  2 46  1  0
 38 75  1  0
 38 76  1  0
 38 77  1  0
  4 48  1  0
  4 49  1  0
  4 50  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
M  END


  Mrv1652306202101473D          

 83 88  0  0  0  0            999 V2000
    3.8764   -2.8688    2.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029   -3.5709    1.7034 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9579   -3.3853    0.3820 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3846   -4.2904   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579   -1.9321   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036   -1.1733    0.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683   -1.5695   -0.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887   -0.2214   -1.1486 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2921    0.7641   -0.0201 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5412    1.8859   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    3.0044   -0.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406    1.4954   -1.1884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3818    2.6692   -2.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071    1.3548    0.1255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1843    1.0102   -0.0782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8764    0.9738    1.2816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3663   -0.1691    2.2049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3222    0.3816    3.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135   -0.6405    1.8452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9336   -1.9706    1.0851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5570   -3.0043    1.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756   -4.1171    2.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900   -2.5997    2.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331   -1.4074    2.1003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6678   -1.2477    2.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065   -1.5777    4.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3382   -1.2782    4.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8539   -0.7986    3.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8467   -0.7949    2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    0.3892    1.1189 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8599    1.0768    1.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436    0.1523    1.0661 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2505    0.1222   -1.9788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8039   -0.0094   -3.1133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2914   -1.4282   -3.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857   -2.1899   -2.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3885   -1.7100   -4.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509   -3.0319   -4.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345   -0.2182   -2.4201 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8061   -1.6024   -3.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    0.7922   -3.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293   -3.0744    3.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983   -1.7839    2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047   -3.2210    3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751   -3.2029    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369   -4.6406    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0087   -3.6723    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387   -5.3445   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -4.1328   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -4.0988   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    0.0659   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984    1.1636    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427    3.6135   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198    2.5452   -2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    2.8057   -2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924    2.3443    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180    0.0540   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722    1.7743   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563    0.9033    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240    1.9479    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842   -0.4082    4.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565    1.1601    3.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    0.8345    3.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990   -0.8624    2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844   -2.2957    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848   -1.9243    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552   -1.5983    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531   -1.9887    4.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0308   -1.3524    5.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1206   -0.4484    1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826   -0.7245    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097   -0.6686   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254    0.3969   -4.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193    0.5409   -2.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775   -3.1564   -6.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631   -3.1747   -4.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645   -3.7752   -4.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -2.3802   -2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -1.5868   -4.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476   -1.9078   -3.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    0.5058   -3.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551    1.8127   -3.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    0.8192   -4.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0  0  0  0
 39  8  1  0  0  0  0
 17 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 39 40  1  6  0  0  0
 21 22  2  0  0  0  0
  8  9  1  0  0  0  0
 24 25  1  0  0  0  0
 39 41  1  0  0  0  0
 17 18  1  1  0  0  0
 25 29  2  0  0  0  0
  9 10  1  0  0  0  0
  8  7  1  0  0  0  0
 14 30  1  0  0  0  0
 12 10  1  0  0  0  0
 29 28  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  2  0  0  0  0
 26 25  1  0  0  0  0
 12 14  1  0  0  0  0
  7  5  1  0  0  0  0
  5  3  1  0  0  0  0
 30 32  1  0  0  0  0
  3  2  1  0  0  0  0
 14 15  1  0  0  0  0
  5  6  2  0  0  0  0
 30 19  1  0  0  0  0
 17 16  1  0  0  0  0
 35 37  1  0  0  0  0
 16 15  1  0  0  0  0
 37 38  1  0  0  0  0
 34 35  1  0  0  0  0
 17 19  1  0  0  0  0
 35 36  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 33 39  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  6  0  0  0
 30 31  1  1  0  0  0
 32 31  1  0  0  0  0
 33 12  1  0  0  0  0
  2  1  1  0  0  0  0
 33 72  1  1  0  0  0
  8 51  1  6  0  0  0
  9 52  1  1  0  0  0
 32 71  1  1  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 40 78  1  0  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
 41 81  1  0  0  0  0
 41 82  1  0  0  0  0
 41 83  1  0  0  0  0
 14 56  1  1  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 19 64  1  1  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 24 67  1  6  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 29 70  1  0  0  0  0
 27 69  1  0  0  0  0
 26 68  1  0  0  0  0
  3 47  1  1  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033177

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])O1)[C@]1([H])OC(=O)C([H])([H])[C@@]2([H])[C@@]34O[C@]3([H])[C@]3([H])C(=O)[C@](C([H])([H])[H])([C@@]4([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O9/c1-8-16(2)28(36)40-26-23-24(35)31(6,19(29(26,3)4)13-21(33)37-7)18-9-11-30(5)20(32(18)27(23)41-32)14-22(34)39-25(30)17-10-12-38-15-17/h10,12,15-16,18-20,23,25-27H,8-9,11,13-14H2,1-7H3/t16-,18-,19+,20-,23-,25+,26-,27-,30-,31-,32-/m1/s1

> <INCHI_KEY>
JFCFHKVHDISZHG-IAKWSODYSA-N

> <FORMULA>
C32H42O9

> <MOLECULAR_WEIGHT>
570.679

> <EXACT_MASS>
570.282882932

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
59.762171296600435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5R,9R,10R,13R,14S,15S,17R)-9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0^{2,4}.0^{4,13}.0^{5,10}]octadecan-17-yl (2R)-2-methylbutanoate

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
4.699097916666666

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.034475564176208

> <JCHEM_PKA_STRONGEST_BASIC>
-2.869675433241266

> <JCHEM_POLAR_SURFACE_AREA>
121.64

> <JCHEM_REFRACTIVITY>
144.2593

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5R,9R,10R,13R,14S,15S,17R)-9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0^{2,4}.0^{4,13}.0^{5,10}]octadecan-17-yl (2R)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 88  0  0  0  0  0  0  0  0999 V2000
    3.8764   -2.8688    2.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029   -3.5709    1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579   -3.3853    0.3820 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3846   -4.2904   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579   -1.9321   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036   -1.1733    0.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683   -1.5695   -0.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887   -0.2214   -1.1486 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2921    0.7641   -0.0201 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5412    1.8859   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310    3.0044   -0.8190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406    1.4954   -1.1884 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.2914   -1.4282   -3.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2834    0.7922   -3.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293   -3.0744    3.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1369   -4.6406    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0087   -3.6723    0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387   -5.3445   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -4.1328   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -4.0988   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1984    1.1636    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427    3.6135   -1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198    2.5452   -2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243    2.8057   -2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924    2.3443    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180    0.0540   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722    1.7743   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9563    0.9033    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240    1.9479    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842   -0.4082    4.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565    1.1601    3.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3990   -0.8624    2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844   -2.2957    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848   -1.9243    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552   -1.5983    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531   -1.9887    4.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0308   -1.3524    5.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1206   -0.4484    1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826   -0.7245    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097   -0.6686   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254    0.3969   -4.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193    0.5409   -2.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775   -3.1564   -6.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631   -3.1747   -4.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1645   -3.7752   -4.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163   -2.3802   -2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -1.5868   -4.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476   -1.9078   -3.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    0.5058   -3.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551    1.8127   -3.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    0.8192   -4.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 34  1  0
 39  8  1  0
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 19 20  1  0
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  1 44  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.876  -2.869   2.875  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.203  -3.571   1.703  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.958  -3.385   0.382  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.385  -4.290  -0.709  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.958  -1.932  -0.061  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.904  -1.173   0.104  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.768  -1.569  -0.619  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.689  -0.221  -1.149  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.292   0.764  -0.020  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.541   1.886  -0.682  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.031   3.004  -0.819  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.141   1.495  -1.188  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.382   2.669  -2.046  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.707   1.355   0.126  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.184   1.010  -0.078  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.876   0.974   1.282  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.366  -0.169   2.205  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.322   0.382   3.653  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.914  -0.641   1.845  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.934  -1.971   1.085  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.557  -3.004   1.978  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.076  -4.117   2.146  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.690  -2.600   2.600  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.333  -1.407   2.100  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.668  -1.248   2.779  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.006  -1.578   4.126  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.338  -1.278   4.284  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.854  -0.799   3.126  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.847  -0.795   2.217  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.064   0.389   1.119  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.860   1.077   1.987  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.444   0.152   1.066  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.251   0.122  -1.979  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.804  -0.009  -3.113  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.291  -1.428  -3.319  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.586  -2.190  -2.407  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.389  -1.710  -4.645  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.851  -3.032  -4.928  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.734  -0.218  -2.420  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.806  -1.602  -3.114  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.283   0.792  -3.462  0.00  0.00           C+0
HETATM   42  H   UNK     0       3.329  -3.074   3.801  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.898  -1.784   2.735  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.905  -3.221   3.004  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.175  -3.203   1.612  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.137  -4.641   1.937  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.009  -3.672   0.520  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.539  -5.345  -0.455  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.309  -4.133  -0.841  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.870  -4.099  -1.671  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.685   0.066  -1.515  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.198   1.164   0.450  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.343   3.614  -1.489  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.420   2.545  -2.362  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.224   2.806  -2.948  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.692   2.344   0.611  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.318   0.054  -0.591  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.672   1.774  -0.692  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.956   0.903   1.121  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.724   1.948   1.766  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.084  -0.408   4.374  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.557   1.160   3.752  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.275   0.835   3.946  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.399  -0.862   2.794  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.084  -2.296   0.848  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.485  -1.924   0.145  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.555  -1.598   1.040  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.353  -1.989   4.884  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.031  -1.352   5.111  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.121  -0.448   1.230  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.883  -0.725   1.519  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.010  -0.669  -1.260  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.425   0.397  -4.055  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.719   0.541  -2.877  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.878  -3.156  -6.013  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.863  -3.175  -4.537  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.165  -3.775  -4.510  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.316  -2.380  -2.519  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.334  -1.587  -4.102  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.848  -1.908  -3.271  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.294   0.506  -3.779  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.355   1.813  -3.085  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.669   0.819  -4.368  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3    1   45   46                                             
CONECT    3    5    2    4   47                                             
CONECT    4    3   48   49   50                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8   39    9    7   51                                             
CONECT    9    8   10   32   52                                             
CONECT   10    9   12   11                                                  
CONECT   11   10                                                            
CONECT   12   10   14   13   33                                             
CONECT   13   12   53   54   55                                             
CONECT   14   30   12   15   56                                             
CONECT   15   14   16   57   58                                             
CONECT   16   17   15   59   60                                             
CONECT   17   24   18   16   19                                             
CONECT   18   17   61   62   63                                             
CONECT   19   20   30   17   64                                             
CONECT   20   19   21   65   66                                             
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   17   23   25   67                                             
CONECT   25   24   29   26                                                  
CONECT   26   27   25   68                                                  
CONECT   27   28   26   69                                                  
CONECT   28   29   27                                                       
CONECT   29   25   28   70                                                  
CONECT   30   14   32   19   31                                             
CONECT   31   30   32                                                       
CONECT   32   30    9   31   71                                             
CONECT   33   34   39   12   72                                             
CONECT   34   33   35   73   74                                             
CONECT   35   37   34   36                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   75   76   77                                             
CONECT   39    8   40   41   33                                             
CONECT   40   39   78   79   80                                             
CONECT   41   39   81   82   83                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   24                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   29                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   38                                                            
CONECT   76   38                                                            
CONECT   77   38                                                            
CONECT   78   40                                                            
CONECT   79   40                                                            
CONECT   80   40                                                            
CONECT   81   41                                                            
CONECT   82   41                                                            
CONECT   83   41                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  176    0
END

RDKit          3D

83 88  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₉

Average Mass

570.6790 Da

Monoisotopic Mass

570.28288 Da

IUPAC Name

(1R,2R,4S,5R,9R,10R,13R,14S,15S,17R)-9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0^{2,4}.0^{4,13}.0^{5,10}]octadecan-17-yl (2R)-2-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])O1)[C@]1([H])OC(=O)C([H])([H])[C@@]2([H])[C@@]34O[C@]3([H])[C@]3([H])C(=O)[C@](C([H])([H])[H])([C@@]4([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H42O9/c1-8-16(2)28(36)40-26-23-24(35)31(6,19(29(26,3)4)13-21(33)37-7)18-9-11-30(5)20(32(18)27(23)41-32)14-22(34)39-25(30)17-10-12-38-15-17/h10,12,15-16,18-20,23,25-27H,8-9,11,13-14H2,1-7H3/t16-,18-,19+,20-,23-,25+,26-,27-,30-,31-,32-/m1/s1

InChI Key

JFCFHKVHDISZHG-IAKWSODYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 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
Cipadessa baccifera	JEOL database	Gan, L. -S., et al, J. Nat. Prod. 70, 1344 (2007)

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	4.44	ALOGPS
logP	4.7	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	15.03	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	121.64 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	144.26 m³·mol⁻¹	ChemAxon
Polarizability	59.76 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Gan, L. -S., et al. (2007). Gan, L. -S., et al, J. Nat. Prod. 70, 1344 (2007). J. Nat. Prod..

Showing NP-Card for 2'S-cipadesin A (NP0033177)

MOL for NP0033177 (2'S-cipadesin A)

3D MOL for NP0033177 (2'S-cipadesin A)

3D SDF for NP0033177 (2'S-cipadesin A)

3D-SDF for NP0033177 (2'S-cipadesin A)

PDB for NP0033177 (2'S-cipadesin A)

3D PDB for NP0033177 (2'S-cipadesin A)

SMILES for NP0033177 (2'S-cipadesin A)

INCHI for NP0033177 (2'S-cipadesin A)

Structure for NP0033177 (2'S-cipadesin A)

3D Structure for NP0033177 (2'S-cipadesin A)