NP-MRD: Showing NP-Card for rohituka-7 (NP0025019)

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Record Information

Version

2.0

Created at

2021-06-19 17:14:57 UTC

Updated at

2021-06-29 23:49:42 UTC

NP-MRD ID

NP0025019

Secondary Accession Numbers

None

Natural Product Identification

Common Name

rohituka-7

Provided By

JEOL Database JEOL Logo

Description

rohituka-7 is found in Aphanamixis polystachya. rohituka-7 was first documented in 2007 (Zhang, H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119143D          

 92 96  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119143D          

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M  END
> <DATABASE_ID>
NP0025019

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(=O)O[C@@]1([H])[C@]([H])(OC([H])=O)[C@]([H])(C(=C([H])[H])[C@@]2(O[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]([H])(C3=C([H])OC([H])=C3[H])[C@]12C([H])([H])[H])[C@]1(C([H])=C([H])C(=O)O[C@]2(C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[C@]12[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H44O13/c1-8-18(2)28(40)31(41)47-30-29(45-17-36)27(32(5)11-9-25(38)48-33(6)16-44-26(39)14-23(32)33)19(3)35(42)24(46-20(4)37)13-22(34(30,35)7)21-10-12-43-15-21/h9-12,15,17-18,22-24,27-30,40,42H,3,8,13-14,16H2,1-2,4-7H3/t18-,22-,23+,24+,27-,28-,29+,30-,32-,33+,34+,35+/m0/s1

> <INCHI_KEY>
ZZPUDABJUQWRTM-ILBQMEBOSA-N

> <FORMULA>
C35H44O13

> <MOLECULAR_WEIGHT>
672.724

> <EXACT_MASS>
672.278191477

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
68.59608511059163

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,3aR,4R,5R,6S,7aS)-6-[(5R,5aR,9aS)-5,9a-dimethyl-2,7-dioxo-2H,5H,5aH,6H,7H,9H,9aH-pyrano[3,4-b]oxepin-5-yl]-1-(acetyloxy)-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-octahydro-1H-inden-4-yl (2S,3S)-2-hydroxy-3-methylpentanoate

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.670062805333334

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.003860161595846

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.325650084734527

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8773265641432713

> <JCHEM_POLAR_SURFACE_AREA>
185.1

> <JCHEM_REFRACTIVITY>
164.7705

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,3aR,4R,5R,6S,7aS)-6-[(5R,5aR,9aS)-5,9a-dimethyl-2,7-dioxo-5aH,6H,9H-pyrano[3,4-b]oxepin-5-yl]-1-(acetyloxy)-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-hexahydroinden-4-yl (2S,3S)-2-hydroxy-3-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 96  0  0  0  0  0  0  0  0999 V2000
   -0.7857   -0.7201   -3.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872   -0.7288   -2.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500    0.2616   -1.5202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7560    1.1478   -2.1528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4925    1.8995   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1766    2.1805   -3.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380    3.1034   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862    3.3336   -3.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246    4.4554   -4.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0996    2.2927   -3.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254    0.9011   -3.8641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3888    0.7378   -5.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2148    0.2247   -3.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1254   -1.2038   -3.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3522   -1.7332   -2.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2943   -2.9374   -2.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5627   -0.7209   -1.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073    0.2124   -2.8881 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4657    1.0377   -0.6717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1022    1.8295    0.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110    3.0111    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040    3.4699    0.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288    0.0640    0.0551 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5623    0.8706    0.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418    0.7627    2.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    0.0048    2.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598    1.7326    2.4455 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5639    3.0867    2.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873    1.6226    3.9531 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5622    2.2479    4.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005    2.2862    4.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542    1.9822    6.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906   -0.9418   -0.9201 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1467   -0.1888   -1.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -2.1419   -0.2259 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2651   -1.9115    0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145   -1.6764   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552   -1.5310    0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8817   -1.6811    1.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684   -1.9362    1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -3.2822   -1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547   -2.8602   -2.3498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0400   -3.9397   -2.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519   -4.8523   -3.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -5.9326   -3.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529   -4.7991   -4.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682   -1.7102   -1.6735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8315   -2.3227   -0.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300    0.0023   -4.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -1.4349   -4.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -0.3552   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193    2.1739   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685    1.2790   -0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945    2.8369   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    2.2097   -3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823    3.8284   -4.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915   -0.3146   -5.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825    1.1231   -5.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0591    1.2914   -6.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7535    0.5773   -2.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8583    0.4934   -4.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646   -1.2882   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2412   -0.1864   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -0.4850   -3.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936    1.7028   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    3.5047    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388   -0.4715    0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470    1.4347    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335    3.1021    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    0.5587    4.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778    2.0784    5.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546    3.3279    4.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3269    1.8021    3.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    1.9391    4.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    3.3740    4.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    2.4250    6.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072    2.3969    6.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    0.9028    6.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159    0.5285   -2.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9066    0.3831   -1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799   -0.8665   -2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -2.4768    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7138   -1.6165   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189   -1.3372    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -2.1010    2.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552   -3.4379   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -4.2319   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714   -2.5100   -3.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841   -6.4420   -2.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -6.6636   -4.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636   -5.5031   -4.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499   -3.0709   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 43  1  0
 10  8  1  0
 47 48  1  1
  7  8  1  0
 33 34  1  6
 19  3  1  0
 11 12  1  6
  4 18  1  0
 35 36  1  0
 47 42  1  0
 23 24  1  0
 42 41  1  0
  8  9  2  0
 41 35  1  0
  2  1  2  3
 35 33  1  0
 15 16  2  0
  3  4  1  0
 20 21  1  0
 18 11  1  0
 21 22  2  0
 11 10  1  0
 21 66  1  0
 43 44  1  0
  6  7  2  0
 44 45  1  0
 19 23  1  0
 44 46  2  0
 36 40  2  0
  3  2  1  0
  2 47  1  0
 18 17  1  0
 11 13  1  0
 40 39  1  0
 39 38  1  0
 38 37  2  0
 37 36  1  0
 13 14  1  0
 24 25  1  0
 14 15  1  0
 25 26  2  0
 15 17  1  0
 25 27  1  0
 33 23  1  0
 27 29  1  0
  4  5  1  1
 27 28  1  0
 33 47  1  0
 29 31  1  0
 19 20  1  0
 31 32  1  0
  4  6  1  0
 29 30  1  0
  6 55  1  0
  7 56  1  0
 19 65  1  6
  3 51  1  1
 23 67  1  1
 42 88  1  6
 41 86  1  0
 41 87  1  0
 35 82  1  1
 18 64  1  6
 13 60  1  0
 13 61  1  0
 17 62  1  0
 17 63  1  0
  5 52  1  0
  5 53  1  0
  5 54  1  0
 48 92  1  0
 34 79  1  0
 34 80  1  0
 34 81  1  0
 12 57  1  0
 12 58  1  0
 12 59  1  0
  1 49  1  0
  1 50  1  0
 45 89  1  0
 45 90  1  0
 45 91  1  0
 40 85  1  0
 38 84  1  0
 37 83  1  0
 27 68  1  6
 29 70  1  1
 28 69  1  0
 31 74  1  0
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 32 77  1  0
 32 78  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.786  -0.720  -3.805  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.787  -0.729  -2.459  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.550   0.262  -1.520  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.756   1.148  -2.153  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.493   1.900  -1.004  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.177   2.180  -3.109  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.838   3.103  -3.822  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.286   3.334  -3.833  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.725   4.455  -4.052  0.00  0.00           O+0
HETATM   10  O   UNK     0      -5.100   2.293  -3.571  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.825   0.901  -3.864  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.389   0.738  -5.338  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.215   0.225  -3.730  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.125  -1.204  -3.686  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.352  -1.733  -2.705  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.294  -2.937  -2.494  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.563  -0.721  -1.913  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.807   0.212  -2.888  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.466   1.038  -0.672  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.102   1.829   0.359  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.511   3.011   0.673  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.504   3.470   0.172  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.529   0.064   0.055  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.562   0.871   0.672  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.742   0.763   2.021  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.120   0.005   2.751  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.860   1.733   2.446  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.564   3.087   2.113  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.187   1.623   3.953  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.562   2.248   4.228  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.100   2.286   4.828  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.254   1.982   6.313  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.191  -0.942  -0.920  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.147  -0.189  -1.893  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.908  -2.142  -0.226  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.265  -1.912   0.372  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.515  -1.676  -0.275  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.455  -1.531   0.717  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.882  -1.681   1.936  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.568  -1.936   1.721  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.880  -3.282  -1.277  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.855  -2.860  -2.350  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.040  -3.940  -2.673  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.452  -4.852  -3.556  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.557  -5.933  -3.795  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.553  -4.799  -4.084  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.068  -1.710  -1.674  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.832  -2.323  -0.731  0.00  0.00           O+0
HETATM   49  H   UNK     0      -1.330   0.002  -4.401  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.216  -1.435  -4.393  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.072  -0.355  -0.778  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.519   2.174  -1.260  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.568   1.279  -0.104  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.994   2.837  -0.736  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.092   2.210  -3.208  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.282   3.828  -4.412  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.391  -0.315  -5.642  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.382   1.123  -5.520  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.059   1.291  -6.005  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.753   0.577  -2.840  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.858   0.493  -4.576  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.865  -1.288  -1.291  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.241  -0.186  -1.241  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.255  -0.485  -3.523  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.094   1.703  -1.339  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.093   3.505   1.467  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.039  -0.472   0.826  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.747   1.435   1.872  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.233   3.102   1.190  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.252   0.559   4.217  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.878   2.078   5.261  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.555   3.328   4.047  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.327   1.802   3.582  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.109   1.939   4.517  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.109   3.374   4.688  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.166   2.425   6.724  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.407   2.397   6.869  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.280   0.903   6.492  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.616   0.529  -2.526  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.907   0.383  -1.351  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.680  -0.867  -2.566  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.267  -2.477   0.604  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.714  -1.617  -1.335  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.519  -1.337   0.721  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.977  -2.101   2.613  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.855  -3.438  -1.753  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.608  -4.232  -0.801  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.371  -2.510  -3.251  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.784  -6.442  -2.855  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.146  -6.664  -4.497  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.464  -5.503  -4.229  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.250  -3.071  -1.202  0.00  0.00           H+0
CONECT    1    2   49   50                                                  
CONECT    2    1    3   47                                                  
CONECT    3   19    4    2   51                                             
CONECT    4   18    3    5    6                                             
CONECT    5    4   52   53   54                                             
CONECT    6    7    4   55                                                  
CONECT    7    8    6   56                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   12   18   10   13                                             
CONECT   12   11   57   58   59                                             
CONECT   13   11   14   60   61                                             
CONECT   14   13   15                                                       
CONECT   15   16   14   17                                                  
CONECT   16   15                                                            
CONECT   17   18   15   62   63                                             
CONECT   18    4   11   17   64                                             
CONECT   19    3   23   20   65                                             
CONECT   20   21   19                                                       
CONECT   21   20   22   66                                                  
CONECT   22   21                                                            
CONECT   23   24   19   33   67                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   29   28   68                                             
CONECT   28   27   69                                                       
CONECT   29   27   31   30   70                                             
CONECT   30   29   71   72   73                                             
CONECT   31   29   32   74   75                                             
CONECT   32   31   76   77   78                                             
CONECT   33   34   35   23   47                                             
CONECT   34   33   79   80   81                                             
CONECT   35   36   41   33   82                                             
CONECT   36   35   40   37                                                  
CONECT   37   38   36   83                                                  
CONECT   38   39   37   84                                                  
CONECT   39   40   38                                                       
CONECT   40   36   39   85                                                  
CONECT   41   42   35   86   87                                             
CONECT   42   43   47   41   88                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44   89   90   91                                             
CONECT   46   44                                                            
CONECT   47   48   42    2   33                                             
CONECT   48   47   92                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    3                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   21                                                            
CONECT   67   23                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   40                                                            
CONECT   86   41                                                            
CONECT   87   41                                                            
CONECT   88   42                                                            
CONECT   89   45                                                            
CONECT   90   45                                                            
CONECT   91   45                                                            
CONECT   92   48                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  192    0
END

RDKit          3D

92 96  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₄O₁₃

Average Mass

672.7240 Da

Monoisotopic Mass

672.27819 Da

IUPAC Name

(1R,3R,3aR,4R,5R,6S,7aS)-6-[(5R,5aR,9aS)-5,9a-dimethyl-2,7-dioxo-2H,5H,5aH,6H,7H,9H,9aH-pyrano[3,4-b]oxepin-5-yl]-1-(acetyloxy)-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-octahydro-1H-inden-4-yl (2S,3S)-2-hydroxy-3-methylpentanoate

Traditional Name

(1R,3R,3aR,4R,5R,6S,7aS)-6-[(5R,5aR,9aS)-5,9a-dimethyl-2,7-dioxo-5aH,6H,9H-pyrano[3,4-b]oxepin-5-yl]-1-(acetyloxy)-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-hexahydroinden-4-yl (2S,3S)-2-hydroxy-3-methylpentanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C(=O)O[C@@]1([H])[C@]([H])(OC([H])=O)[C@]([H])(C(=C([H])[H])[C@@]2(O[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]([H])(C3=C([H])OC([H])=C3[H])[C@]12C([H])([H])[H])[C@]1(C([H])=C([H])C(=O)O[C@]2(C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[C@]12[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H44O13/c1-8-18(2)28(40)31(41)47-30-29(45-17-36)27(32(5)11-9-25(38)48-33(6)16-44-26(39)14-23(32)33)19(3)35(42)24(46-20(4)37)13-22(34(30,35)7)21-10-12-43-15-21/h9-12,15,17-18,22-24,27-30,40,42H,3,8,13-14,16H2,1-2,4-7H3/t18-,22-,23+,24+,27-,28-,29+,30-,32-,33+,34+,35+/m0/s1

InChI Key

ZZPUDABJUQWRTM-ILBQMEBOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Aphanamixis polystachya	JEOL database	Zhang, H., et al, Magn. Reson. Chem. 45, 189(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	2.55	ALOGPS
logP	2.67	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.33	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	185.1 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	164.77 m³·mol⁻¹	ChemAxon
Polarizability	68.6 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Zhang, H., et al. (2007). Zhang, H., et al, Magn. Reson. Chem. 45, 189(2007). Mag. Reson. Chem..

Showing NP-Card for rohituka-7 (NP0025019)

MOL for NP0025019 (rohituka-7)

3D MOL for NP0025019 (rohituka-7)

3D SDF for NP0025019 (rohituka-7)

3D-SDF for NP0025019 (rohituka-7)

PDB for NP0025019 (rohituka-7)

3D PDB for NP0025019 (rohituka-7)

SMILES for NP0025019 (rohituka-7)

INCHI for NP0025019 (rohituka-7)

Structure for NP0025019 (rohituka-7)

3D Structure for NP0025019 (rohituka-7)