NP-MRD: Showing NP-Card for methyl 9-hydroxy-7-{2-[(9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-decahydro-1h-phenanthren-2-yl)oxy]-2-oxoethylidene}-1,4a,8-trimethyl-10-oxo-decahydrophenanthrene-1-carboxylate (NP0314268)

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Record Information

Version

2.0

Created at

2022-09-11 12:16:55 UTC

Updated at

2022-09-11 12:16:56 UTC

NP-MRD ID

NP0314268

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 9-hydroxy-7-{2-[(9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-decahydro-1h-phenanthren-2-yl)oxy]-2-oxoethylidene}-1,4a,8-trimethyl-10-oxo-decahydrophenanthrene-1-carboxylate

Description

Methyl 9-hydroxy-7-{2-[(9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthren-2-yl)oxy]-2-oxoethylidene}-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthrene-1-carboxylate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. methyl 9-hydroxy-7-{2-[(9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-decahydro-1h-phenanthren-2-yl)oxy]-2-oxoethylidene}-1,4a,8-trimethyl-10-oxo-decahydrophenanthrene-1-carboxylate is found in Erythrophleum fordii. Methyl 9-hydroxy-7-{2-[(9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthren-2-yl)oxy]-2-oxoethylidene}-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthrene-1-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161523302D          

 54 59  0  0  0  0            999 V2000
   -4.2497   -9.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744   -8.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3312   -8.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631   -7.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127   -8.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -6.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -6.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -6.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -6.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -6.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -6.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -5.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -2.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -1.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566   -1.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -0.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    0.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    0.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941    0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566    1.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    2.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566    2.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -2.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941   -2.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566   -2.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941   -3.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566   -4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -4.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -4.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -5.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -8.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -8.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -9.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -8.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -9.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -7.7270    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 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  2  0  0  0  0
 29 30  1  4  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 23 44  1  0  0  0  0
 44 45  1  0  0  0  0
 20 45  1  0  0  0  0
 45 46  1  0  0  0  0
 15 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 12 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
  5 54  1  0  0  0  0
 10 54  1  0  0  0  0
M  END

     RDKit          3D

117122  0  0  0  0  0  0  0  0999 V2000
  -11.4802    1.0904    1.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5661    1.0247    0.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7103   -0.0090   -0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6353   -0.8385    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7910   -0.1500   -1.2075 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2345   -1.3580   -1.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0233    1.0474   -2.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8670    2.0083   -1.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6476    1.3116   -2.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3148    0.0954   -1.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1242   -1.0639   -2.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0079    0.2938   -0.9618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8494    1.5789   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7069    1.5659    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247    0.4625    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333    0.7240    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401   -0.1700    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.4000    0.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472    0.2770    0.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -0.5026    0.0010 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9098   -0.2829   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051    0.4163   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200    0.7395    0.2435 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1138    2.0895    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840   -0.3808    1.1418 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0274   -0.4774    2.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039   -0.4105    3.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963   -0.6669    2.3230 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7595   -2.0133    2.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -0.3984    0.8773 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3687   -0.2391    0.8297 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9114    0.8729    1.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8565   -0.0791   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0741   -0.3099   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1723   -0.7586   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -0.9869    1.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4843   -0.9812   -0.6748 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6786   -0.7328   -2.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5997   -1.4304    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4014   -0.2848    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9020    0.5427   -0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8264    0.3854   -1.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9260    1.3632   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214    0.8536    0.3549 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8052   -0.5128    1.3397 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2243    0.4879    2.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2940   -0.9052    0.4161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2112   -1.6155    1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7015   -0.9152   -0.1216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7559   -1.2596    0.8865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0198   -0.2807    1.8184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0401   -1.3876    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6078   -2.4358    0.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4108   -0.1910   -0.6757 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5358    1.1450    1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2162    1.9872    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4250    0.2289    2.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7154   -1.5107   -2.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3031   -1.1246   -2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3449   -2.2676   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1109    0.7677   -3.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9740    1.5672   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7255    2.3784   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1066    2.8606   -2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7937    1.9926   -2.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9434    1.0121   -3.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5353   -0.8227   -3.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0331   -1.2277   -2.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4895   -2.0166   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2225    0.2836   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6739    2.4114   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7415    1.9062    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    2.5270    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9919    1.5365    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800    1.7973    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602   -1.5532   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706    0.2629   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -1.2646   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177    1.3886   -1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215   -0.1737   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4606    2.7711   -0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154    2.1006    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311    2.5192    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -1.3186    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0552   -0.0185    3.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867   -2.1842    3.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6022   -1.2688    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7872   -1.2109    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7790    1.4151    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2114    1.6605    1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    0.4658    2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3016   -0.1522   -2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2606    0.2727   -2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1160   -1.4785   -2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7638   -0.7130   -2.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3022   -1.9782   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3053   -2.1413    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7917    0.2796    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2590   -0.6958    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
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 51116  1  0
 54117  1  1
M  END


  Mrv1533004161523302D          

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 10 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0314268

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1(C)CCCC2(C)C3CCC(=CC(=O)OC4CCC5(C)C6CCC(=CC(=O)N(C)CCO)C(C)C6C(O)C(=O)C5C4C)C(C)C3C(O)C(=O)C12

> <INCHI_IDENTIFIER>
InChI=1S/C43H63NO10/c1-22-25(20-30(46)44(7)18-19-45)10-12-27-32(22)35(48)37(50)34-24(3)29(14-17-41(27,34)4)54-31(47)21-26-11-13-28-33(23(26)2)36(49)38(51)39-42(28,5)15-9-16-43(39,6)40(52)53-8/h20-24,27-29,32-36,39,45,48-49H,9-19H2,1-8H3

> <INCHI_KEY>
MQCSHQHNBRASPV-UHFFFAOYSA-N

> <FORMULA>
C43H63NO10

> <MOLECULAR_WEIGHT>
753.974

> <EXACT_MASS>
753.445197233

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
84.3827915027887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 9-hydroxy-7-{2-[(9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthren-2-yl)oxy]-2-oxoethylidene}-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthrene-1-carboxylate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
4.556071881666668

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.426462044805959

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.825953302830296

> <JCHEM_PKA_STRONGEST_BASIC>
-0.01809152740636777

> <JCHEM_POLAR_SURFACE_AREA>
167.74

> <JCHEM_REFRACTIVITY>
202.76260000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 9-hydroxy-7-{2-[(9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-decahydro-1H-phenanthren-2-yl)oxy]-2-oxoethylidene}-1,4a,8-trimethyl-10-oxo-decahydrophenanthrene-1-carboxylate

> <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      -7.933 -16.994   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.486 -16.467   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.218 -14.950   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.398 -13.960   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.771 -14.424   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.504 -15.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.541 -13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.771 -11.756   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.231 -11.756   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.461 -13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.691 -11.756   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.921 -13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.151 -11.756   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.389 -11.756   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.159 -13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.699 -13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.469 -11.756   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.009 -11.756   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.699 -10.423   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.469  -9.089   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.699  -7.755   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.469  -6.422   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.009  -6.422   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.239  -5.088   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.779  -5.088   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.009  -3.754   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.779  -2.421   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.319  -2.421   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.089  -1.087   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.319   0.247   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.779   0.247   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       9.089   1.580   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      10.629   1.580   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.319   2.914   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.089   4.248   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.319   5.582   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.089  -3.754   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.629  -3.754   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.319  -5.088   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.089  -6.422   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.629  -6.422   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.319  -7.755   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.089  -9.089   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.779  -7.755   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.009  -9.089   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.779 -10.423   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.389 -14.424   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.159 -15.757   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.151 -14.424   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.921 -15.757   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.151 -17.091   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.461 -15.757   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.231 -17.091   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.231 -14.424   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    7   54                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   54                                             
CONECT   11   10                                                            
CONECT   12   10   13   49                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   47                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   45                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   44                                             
CONECT   24   23                                                            
CONECT   25   23   26   39                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   28   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   25   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   23   45                                                  
CONECT   45   44   20   46                                                  
CONECT   46   45                                                            
CONECT   47   15   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   12   50                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52    5   10                                                  
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Value	Source
Methyl 9-hydroxy-7-{2-[(9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthren-2-yl)oxy]-2-oxoethylidene}-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthrene-1-carboxylic acid	Generator

Chemical Formula

C₄₃H₆₃NO₁₀

Average Mass

753.9740 Da

Monoisotopic Mass

753.44520 Da

IUPAC Name

methyl 9-hydroxy-7-{2-[(9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthren-2-yl)oxy]-2-oxoethylidene}-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthrene-1-carboxylate

Traditional Name

methyl 9-hydroxy-7-{2-[(9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-decahydro-1H-phenanthren-2-yl)oxy]-2-oxoethylidene}-1,4a,8-trimethyl-10-oxo-decahydrophenanthrene-1-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1(C)CCCC2(C)C3CCC(=CC(=O)OC4CCC5(C)C6CCC(=CC(=O)N(C)CCO)C(C)C6C(O)C(=O)C5C4C)C(C)C3C(O)C(=O)C12

InChI Identifier

InChI=1S/C43H63NO10/c1-22-25(20-30(46)44(7)18-19-45)10-12-27-32(22)35(48)37(50)34-24(3)29(14-17-41(27,34)4)54-31(47)21-26-11-13-28-33(23(26)2)36(49)38(51)39-42(28,5)15-9-16-43(39,6)40(52)53-8/h20-24,27-29,32-36,39,45,48-49H,9-19H2,1-8H3

InChI Key

MQCSHQHNBRASPV-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
Erythrophleum fordii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Cassane diterpenoid
Diterpenoid
Hydrophenanthrene
Phenanthrene
Dicarboxylic acid or derivatives
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Ketone
Secondary alcohol
Alkanolamine
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.4	ALOGPS
logP	4.56	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.83	ChemAxon
pKa (Strongest Basic)	-0.018	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	167.74 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	202.76 m³·mol⁻¹	ChemAxon
Polarizability	84.38 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

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

74946707

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 9-hydroxy-7-{2-[(9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-decahydro-1h-phenanthren-2-yl)oxy]-2-oxoethylidene}-1,4a,8-trimethyl-10-oxo-decahydrophenanthrene-1-carboxylate (NP0314268)

MOL for NP0314268 (methyl 9-hydroxy-7-{2-[(9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-decahydro-1h-phenanthren-2-yl)oxy]-2-oxoethylidene}-1,4a,8-trimethyl-10-oxo-decahydrophenanthrene-1-carboxylate)

3D MOL for NP0314268 (methyl 9-hydroxy-7-{2-[(9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-decahydro-1h-phenanthren-2-yl)oxy]-2-oxoethylidene}-1,4a,8-trimethyl-10-oxo-decahydrophenanthrene-1-carboxylate)

3D SDF for NP0314268 (methyl 9-hydroxy-7-{2-[(9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-decahydro-1h-phenanthren-2-yl)oxy]-2-oxoethylidene}-1,4a,8-trimethyl-10-oxo-decahydrophenanthrene-1-carboxylate)

3D-SDF for NP0314268 (methyl 9-hydroxy-7-{2-[(9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-decahydro-1h-phenanthren-2-yl)oxy]-2-oxoethylidene}-1,4a,8-trimethyl-10-oxo-decahydrophenanthrene-1-carboxylate)

PDB for NP0314268 (methyl 9-hydroxy-7-{2-[(9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-decahydro-1h-phenanthren-2-yl)oxy]-2-oxoethylidene}-1,4a,8-trimethyl-10-oxo-decahydrophenanthrene-1-carboxylate)

3D PDB for NP0314268 (methyl 9-hydroxy-7-{2-[(9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-decahydro-1h-phenanthren-2-yl)oxy]-2-oxoethylidene}-1,4a,8-trimethyl-10-oxo-decahydrophenanthrene-1-carboxylate)

SMILES for NP0314268 (methyl 9-hydroxy-7-{2-[(9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-decahydro-1h-phenanthren-2-yl)oxy]-2-oxoethylidene}-1,4a,8-trimethyl-10-oxo-decahydrophenanthrene-1-carboxylate)

INCHI for NP0314268 (methyl 9-hydroxy-7-{2-[(9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-decahydro-1h-phenanthren-2-yl)oxy]-2-oxoethylidene}-1,4a,8-trimethyl-10-oxo-decahydrophenanthrene-1-carboxylate)

Structure for NP0314268 (methyl 9-hydroxy-7-{2-[(9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-decahydro-1h-phenanthren-2-yl)oxy]-2-oxoethylidene}-1,4a,8-trimethyl-10-oxo-decahydrophenanthrene-1-carboxylate)

3D Structure for NP0314268 (methyl 9-hydroxy-7-{2-[(9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-decahydro-1h-phenanthren-2-yl)oxy]-2-oxoethylidene}-1,4a,8-trimethyl-10-oxo-decahydrophenanthrene-1-carboxylate)