NP-MRD: Showing NP-Card for 3alpha,22alpha-diacetoxy-20beta,21alpha,29-trihydroxy-30-norolean-12-ene (NP0033741)

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Record Information

Version

2.0

Created at

2021-06-20 17:40:27 UTC

Updated at

2021-06-30 00:03:42 UTC

NP-MRD ID

NP0033741

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3alpha,22alpha-diacetoxy-20beta,21alpha,29-trihydroxy-30-norolean-12-ene

Provided By

JEOL Database JEOL Logo

Description

3alpha,22alpha-diacetoxy-20beta,21alpha,29-trihydroxy-30-norolean-12-ene is found in Saussurea muliensis. 3alpha,22alpha-diacetoxy-20beta,21alpha,29-trihydroxy-30-norolean-12-ene was first documented in 2008 (Liu, C. -M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119403D          

 92 96  0  0  0  0            999 V2000
    2.0207    8.0699    4.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652    7.0022    3.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    6.9142    4.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817    6.1625    2.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901    5.0696    2.2807 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0894    5.5685    1.0778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7193    4.4549    0.4159 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1237    3.2142   -0.0083 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9994    3.6374   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709    2.7514    1.2341 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7304    1.4458    0.9213 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.7588   -3.6105   -2.9630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1067   -4.9092   -2.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5082   -5.6433   -4.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3422    8.6560    3.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5355   -1.5815   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2248   -0.3186   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7905   -1.1682   -3.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7664   -2.6508   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6680   -3.2061   -1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 92 96  0  0  0  0  0  0  0  0999 V2000
    2.0207    8.0699    4.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202119403D          

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M  END
> <DATABASE_ID>
NP0033741

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1(O[H])C([H])([H])[C@@]2([H])C3=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O7/c1-19(35)39-25-12-13-30(6)23(28(25,3)4)11-14-32(8)24(30)10-9-21-22-17-33(38,18-34)26(37)27(40-20(2)36)29(22,5)15-16-31(21,32)7/h9,22-27,34,37-38H,10-18H2,1-8H3/t22-,23-,24+,25-,26+,27-,29+,30-,31+,32+,33-/m0/s1

> <INCHI_KEY>
YSPMZADUIBWNLR-QZTUYBHTSA-N

> <FORMULA>
C33H52O7

> <MOLECULAR_WEIGHT>
560.772

> <EXACT_MASS>
560.371304014

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
64.5928294990207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,6aR,6bS,8aR,9R,10R,11S,12aS,14aR,14bR)-9-(acetyloxy)-10,11-dihydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
3.5513738593333337

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.967627446847406

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.65871528662825

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1092257124142577

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
151.60700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aR,6aR,6bS,8aR,9R,10R,11S,12aS,14aR,14bR)-9-(acetyloxy)-10,11-dihydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 96  0  0  0  0  0  0  0  0999 V2000
    2.0207    8.0699    4.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652    7.0022    3.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    6.9142    4.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817    6.1625    2.7955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901    5.0696    2.2807 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0894    5.5685    1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193    4.4549    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237    3.2142   -0.0083 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9994    3.6374   -1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709    2.7514    1.2341 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7304    1.4458    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    0.3048    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548    0.5863   -0.5277 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5473    0.4883   -1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776    2.0248   -0.3617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8683    2.3393   -1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    1.1658   -2.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204   -0.1139   -1.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372   -1.1792   -2.2170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7444   -1.3059   -1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7243   -2.3324   -1.9898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1244   -1.8646   -3.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9970   -2.4337   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7086   -1.1910   -1.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0506   -3.7073   -2.1262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7866   -4.2764   -0.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588   -3.6105   -2.9630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1067   -4.9092   -2.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643   -5.8112   -3.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469   -7.0643   -3.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082   -5.6433   -4.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -2.5379   -2.4721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6952   -2.3764   -3.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770   -2.9747   -1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -1.9473   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804   -0.5007   -0.5269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2462   -0.5037    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    3.8663    1.9417 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0616    4.3154    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750    3.3264    3.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6560    3.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805    7.6158    4.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    8.7372    4.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832    4.7354    3.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    6.0656    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    6.3575    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013    4.1443    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393    4.8757   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492    4.7010   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525    3.1083   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030    3.4860   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271    2.4702    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    1.5674    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    1.1311    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -0.6034    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2318    0.1061    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    1.2341   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815    0.6057   -2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.4663   -1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055    1.9599    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787    3.1031   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577    2.7555   -2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4121    1.4091   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412   -0.8077   -3.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5355   -1.5815   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2248   -0.3186   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7905   -1.1682   -3.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7664   -2.6508   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6680   -3.2061   -1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4782   -1.2818   -0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377   -4.3996   -2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949   -5.0364   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0453   -3.3456   -3.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0966   -7.7683   -4.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971   -6.8337   -4.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -7.5258   -2.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981   -2.1497   -4.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159   -3.2951   -3.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -1.5635   -3.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764   -3.1557   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585   -3.9270   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905   -2.3063    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195   -1.9785   -1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355    0.4055    0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858   -0.6270    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465   -1.3390    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276    4.9376    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    3.4597    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    4.9147    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    2.8910    3.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    4.1238    3.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435    2.5609    3.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 13  1  0
 13 14  1  6
 19 32  1  0
 38 10  1  0
  8  7  1  0
  8 10  1  0
 15 16  1  0
 13 36  1  0
 19 20  1  0
 32 27  1  0
 27 25  1  0
 25 21  1  0
 21 20  1  0
 18 17  2  0
 19 64  1  6
 17 16  1  0
 32 33  1  6
 18 36  1  0
 38 40  1  1
  6  5  1  0
 36 37  1  1
  6  7  1  0
 21 23  1  0
  5 38  1  0
 10 52  1  1
  8 15  1  0
 15 60  1  1
 18 19  1  0
  4  2  1  0
 36 35  1  0
  2  1  1  0
 35 34  1  0
  2  3  2  0
 34 32  1  0
 23 24  1  0
 10 11  1  0
 25 26  1  0
  5  4  1  0
 27 28  1  0
 11 12  1  0
 28 29  1  0
 38 39  1  0
 29 30  1  0
 12 13  1  0
 29 31  2  0
  8  9  1  6
 21 22  1  6
  6 45  1  0
  6 46  1  0
  5 44  1  1
  7 47  1  0
  7 48  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 17 63  1  0
 16 61  1  0
 16 62  1  0
 35 82  1  0
 35 83  1  0
 34 80  1  0
 34 81  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
 27 73  1  6
 25 71  1  6
 20 65  1  0
 20 66  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 37 84  1  0
 37 85  1  0
 37 86  1  0
 23 68  1  0
 23 69  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 24 70  1  0
 26 72  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 22 67  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       2.021   8.070   4.108  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.065   7.002   3.671  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.093   6.914   4.053  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.682   6.162   2.796  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.890   5.070   2.281  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.089   5.569   1.078  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.719   4.455   0.416  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.124   3.214  -0.008  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.999   3.637  -1.215  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.971   2.751   1.234  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.730   1.446   0.921  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.754   0.305   0.622  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.255   0.586  -0.528  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.547   0.488  -1.863  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.878   2.025  -0.362  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.868   2.339  -1.508  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.663   1.166  -2.001  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.520  -0.114  -1.599  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.437  -1.179  -2.217  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.744  -1.306  -1.399  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.724  -2.332  -1.990  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.124  -1.865  -3.290  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.997  -2.434  -1.125  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.709  -1.191  -1.193  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.051  -3.707  -2.126  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.787  -4.276  -0.837  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.759  -3.611  -2.963  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.107  -4.909  -2.978  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.564  -5.811  -3.889  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.747  -7.064  -3.818  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.508  -5.643  -4.645  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.727  -2.538  -2.472  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.695  -2.376  -3.626  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.977  -2.975  -1.189  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.935  -1.947  -0.729  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.480  -0.501  -0.527  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.246  -0.504   0.834  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.827   3.866   1.942  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.062   4.315   1.134  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.375   3.326   3.293  0.00  0.00           C+0
HETATM   41  H   UNK     0       2.342   8.656   3.243  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.881   7.616   4.607  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.520   8.737   4.815  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.183   4.735   3.054  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.751   6.066   0.361  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.601   6.357   1.402  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.501   4.144   1.122  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.239   4.876  -0.454  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.249   4.701  -1.201  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.952   3.108  -1.261  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.503   3.486  -2.175  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.227   2.470   1.999  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.439   1.567   0.098  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.328   1.131   1.783  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.331  -0.603   0.406  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.232   0.106   1.560  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.336   1.234  -1.934  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.082   0.606  -2.749  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.072  -0.466  -1.959  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.506   1.960   0.538  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.579   3.103  -1.170  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.358   2.756  -2.380  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.412   1.409  -2.753  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.741  -0.808  -3.208  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.535  -1.581  -0.363  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.225  -0.319  -1.369  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.790  -1.168  -3.108  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.766  -2.651  -0.077  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.668  -3.206  -1.515  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.478  -1.282  -0.603  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.738  -4.400  -2.628  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.195  -5.036  -0.991  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.045  -3.346  -3.991  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.097  -7.768  -4.579  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.697  -6.834  -4.016  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.861  -7.526  -2.834  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.198  -2.150  -4.574  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.116  -3.295  -3.771  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.986  -1.563  -3.452  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.676  -3.156  -0.369  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.458  -3.927  -1.356  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.491  -2.306   0.208  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.120  -1.978  -1.452  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.836   0.406   0.990  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.586  -0.627   1.694  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.946  -1.339   0.908  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.728   4.938   1.745  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.655   3.460   0.797  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.804   4.915   0.261  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.574   2.891   3.901  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.839   4.124   3.885  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.143   2.561   3.147  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    6   38    4   44                                             
CONECT    6    5    7   45   46                                             
CONECT    7    8    6   47   48                                             
CONECT    8    7   10   15    9                                             
CONECT    9    8   49   50   51                                             
CONECT   10   38    8   52   11                                             
CONECT   11   10   12   53   54                                             
CONECT   12   11   13   55   56                                             
CONECT   13   15   14   36   12                                             
CONECT   14   13   57   58   59                                             
CONECT   15   13   16    8   60                                             
CONECT   16   15   17   61   62                                             
CONECT   17   18   16   63                                                  
CONECT   18   17   36   19                                                  
CONECT   19   32   20   64   18                                             
CONECT   20   19   21   65   66                                             
CONECT   21   25   20   23   22                                             
CONECT   22   21   67                                                       
CONECT   23   21   24   68   69                                             
CONECT   24   23   70                                                       
CONECT   25   27   21   26   71                                             
CONECT   26   25   72                                                       
CONECT   27   32   25   28   73                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   74   75   76                                             
CONECT   31   29                                                            
CONECT   32   19   27   33   34                                             
CONECT   33   32   77   78   79                                             
CONECT   34   35   32   80   81                                             
CONECT   35   36   34   82   83                                             
CONECT   36   13   18   37   35                                             
CONECT   37   36   84   85   86                                             
CONECT   38   10   40    5   39                                             
CONECT   39   38   87   88   89                                             
CONECT   40   38   90   91   92                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
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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 39 88  1  0
 39 89  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
 27 73  1  6
 25 71  1  6
 20 65  1  0
 20 66  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 37 84  1  0
 37 85  1  0
 37 86  1  0
 23 68  1  0
 23 69  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 24 70  1  0
 26 72  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 22 67  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₂O₇

Average Mass

560.7720 Da

Monoisotopic Mass

560.37130 Da

IUPAC Name

(3S,4aR,6aR,6bS,8aR,9R,10R,11S,12aS,14aR,14bR)-9-(acetyloxy)-10,11-dihydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate

Traditional Name

(3S,4aR,6aR,6bS,8aR,9R,10R,11S,12aS,14aR,14bR)-9-(acetyloxy)-10,11-dihydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1(O[H])C([H])([H])[C@@]2([H])C3=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C33H52O7/c1-19(35)39-25-12-13-30(6)23(28(25,3)4)11-14-32(8)24(30)10-9-21-22-17-33(38,18-34)26(37)27(40-20(2)36)29(22,5)15-16-31(21,32)7/h9,22-27,34,37-38H,10-18H2,1-8H3/t22-,23-,24+,25-,26+,27-,29+,30-,31+,32+,33-/m0/s1

InChI Key

YSPMZADUIBWNLR-QZTUYBHTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Saussurea muliensis	JEOL database	Liu, C. -M., et al, J. Nat. Prod. 71, 789 (2008)

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	5.48	ALOGPS
logP	3.55	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.66	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	151.61 m³·mol⁻¹	ChemAxon
Polarizability	64.59 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Liu, C. -M., et al. (2008). Liu, C. -M., et al, J. Nat. Prod. 71, 789 (2008) . J. Nat. Prod..

Showing NP-Card for 3alpha,22alpha-diacetoxy-20beta,21alpha,29-trihydroxy-30-norolean-12-ene (NP0033741)

MOL for NP0033741 (3alpha,22alpha-diacetoxy-20beta,21alpha,29-trihydroxy-30-norolean-12-ene)

3D MOL for NP0033741 (3alpha,22alpha-diacetoxy-20beta,21alpha,29-trihydroxy-30-norolean-12-ene)

3D SDF for NP0033741 (3alpha,22alpha-diacetoxy-20beta,21alpha,29-trihydroxy-30-norolean-12-ene)

3D-SDF for NP0033741 (3alpha,22alpha-diacetoxy-20beta,21alpha,29-trihydroxy-30-norolean-12-ene)

PDB for NP0033741 (3alpha,22alpha-diacetoxy-20beta,21alpha,29-trihydroxy-30-norolean-12-ene)

3D PDB for NP0033741 (3alpha,22alpha-diacetoxy-20beta,21alpha,29-trihydroxy-30-norolean-12-ene)

SMILES for NP0033741 (3alpha,22alpha-diacetoxy-20beta,21alpha,29-trihydroxy-30-norolean-12-ene)

INCHI for NP0033741 (3alpha,22alpha-diacetoxy-20beta,21alpha,29-trihydroxy-30-norolean-12-ene)

Structure for NP0033741 (3alpha,22alpha-diacetoxy-20beta,21alpha,29-trihydroxy-30-norolean-12-ene)

3D Structure for NP0033741 (3alpha,22alpha-diacetoxy-20beta,21alpha,29-trihydroxy-30-norolean-12-ene)