NP-MRD: Showing NP-Card for urs-3beta,13alpha,18beta-triol (NP0033598)

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Record Information

Version

2.0

Created at

2021-06-20 17:34:29 UTC

Updated at

2021-06-30 00:03:28 UTC

NP-MRD ID

NP0033598

Secondary Accession Numbers

None

Natural Product Identification

Common Name

urs-3beta,13alpha,18beta-triol

Provided By

JEOL Database JEOL Logo

Description

urs-3beta,13alpha,18beta-triol is found in Vladimiria muliensis. urs-3beta,13alpha,18beta-triol was first documented in 2008 (Chen, J. -J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119343D          

 85 89  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -3.3033   -2.6400    2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829   -3.2866    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868   -4.8799    3.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953   -4.9473    2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -5.6737    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047   -7.1785    1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884   -7.0343    2.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -5.7125    2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -5.4791    3.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -6.3665    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747   -7.5806    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089   -6.4688   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836   -3.9489    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297   -4.5176   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704   -3.7384   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789   -2.1501   -1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -2.6439   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -0.9918    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -0.7126    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -2.3322    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663    1.9135   -3.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 32  1  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
 32  7  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 17 30  1  0
 24 27  1  0
 18 20  1  0
 32  2  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  2  1  0
 18 27  1  0
 22 23  1  0
 24 25  1  1
 17 16  1  0
  3  4  1  0
 30 11  1  0
 24 26  1  0
 13 15  1  0
 18 19  1  1
 15 16  1  0
  2  1  1  0
 13 11  1  0
  7  8  1  1
 21 22  1  0
 11 12  1  6
 21 20  1  0
 30 31  1  1
 22 24  1  0
 32 33  1  6
 18 17  1  0
 13 14  1  6
 21 67  1  0
 21 68  1  0
 22 69  1  6
 20 65  1  0
 20 66  1  0
 27 77  1  1
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 17 61  1  1
 15 57  1  0
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 16 59  1  0
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 10 51  1  0
 10 52  1  0
  9 49  1  0
  9 50  1  0
  6 44  1  0
  6 45  1  0
  5 42  1  0
  5 43  1  0
  3 38  1  6
  2 37  1  1
 23 70  1  0
 25 71  1  0
 25 72  1  0
 25 73  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
 26 74  1  0
 26 75  1  0
 26 76  1  0
 19 62  1  0
 19 63  1  0
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  1 34  1  0
  1 35  1  0
  1 36  1  0
  8 46  1  0
  8 47  1  0
  8 48  1  0
 12 53  1  0
 12 54  1  0
 12 55  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 33 85  1  0
 14 56  1  0
M  END


  Mrv1652306202119343D          

 85 89  0  0  0  0            999 V2000
   -0.9575    1.3563   -4.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    2.4130   -3.4217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1712    3.8077   -3.9914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1541    4.3596   -5.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    4.8513   -2.8876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4889    4.5802   -1.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8265    3.2323   -0.9740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8395    3.6179    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    2.7697   -0.3067 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4853    1.3525    0.2640 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1153    0.2242   -0.7525 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2286    0.1705   -1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790    0.6184   -1.3954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5871   -0.3055   -2.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046    0.3676   -0.3594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4504   -1.0609    0.1591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1752   -1.4525    0.9302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2854   -2.9064    1.6624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7304   -2.7118    3.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793   -3.3355    1.8115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0152   -4.7519    2.3104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3488   -5.7586    1.3848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6379   -7.0752    1.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   -5.5431    1.2776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1131   -5.9543    2.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702   -6.5409    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710   -4.0360    0.9057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5276   -3.7402   -0.6015 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1574   -2.4249   -1.0014 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0932   -1.2484    0.0210 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3691   -1.3273    0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728    2.1273   -1.9937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7906    2.3768   -2.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192    1.1234   -4.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094    0.4344   -4.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5934    1.6881   -5.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684    2.4691   -3.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227    3.6869   -4.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329    3.6988   -5.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841    5.3293   -5.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302    4.4995   -4.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236    5.8657   -3.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460    4.8380   -2.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479    4.5778   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    5.4272   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612    2.8513    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249    3.8667   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957    4.5012    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511    3.4638    0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216    2.8495   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    1.3204    1.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955    1.1882    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537    1.1430   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826   -0.1850   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9656   -0.4882   -2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -0.2377   -2.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    1.0173    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885    0.5624   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -1.7523   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184   -1.0982    0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -0.7069    1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -2.5924    3.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720   -3.5367    3.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664   -1.8228    3.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3033   -2.6400    2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829   -3.2866    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868   -4.8799    3.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953   -4.9473    2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -5.6737    0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047   -7.1785    1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884   -7.0343    2.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -5.7125    2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5340   -5.4791    3.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -6.3665    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747   -7.5806    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089   -6.4688   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836   -3.9489    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297   -4.5176   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704   -3.7384   -0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789   -2.1501   -1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -2.6439   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -0.9918    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -0.7126    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -2.3322    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663    1.9135   -3.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 32  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  7  1  0  0  0  0
 32  7  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 17 30  1  0  0  0  0
 24 27  1  0  0  0  0
 18 20  1  0  0  0  0
 32  2  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
 18 27  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  1  0  0  0
 17 16  1  0  0  0  0
  3  4  1  0  0  0  0
 30 11  1  0  0  0  0
 24 26  1  0  0  0  0
 13 15  1  0  0  0  0
 18 19  1  1  0  0  0
 15 16  1  0  0  0  0
  2  1  1  0  0  0  0
 13 11  1  0  0  0  0
  7  8  1  1  0  0  0
 21 22  1  0  0  0  0
 11 12  1  6  0  0  0
 21 20  1  0  0  0  0
 30 31  1  1  0  0  0
 22 24  1  0  0  0  0
 32 33  1  6  0  0  0
 18 17  1  0  0  0  0
 13 14  1  6  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 22 69  1  6  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 27 77  1  1  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 17 61  1  1  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  3 38  1  6  0  0  0
  2 37  1  1  0  0  0
 23 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 33 85  1  0  0  0  0
 14 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033598

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]2(O[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]23O[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O3/c1-19-9-13-25(5)17-18-28(8)27(7)15-10-21-24(3,4)23(31)12-14-26(21,6)22(27)11-16-29(28,32)30(25,33)20(19)2/h19-23,31-33H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,25-,26+,27-,28+,29+,30+/m1/s1

> <INCHI_KEY>
QCMCWSUTTLFDIG-CXIAPYKLSA-N

> <FORMULA>
C30H52O3

> <MOLECULAR_WEIGHT>
460.743

> <EXACT_MASS>
460.391645534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
55.685805798934766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aS,6aR,6bS,8aR,11R,12S,12aS,12bS,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-docosahydropicene-3,12a,12b-triol

> <ALOGPS_LOGP>
5.64

> <JCHEM_LOGP>
5.866861412

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.315439798647692

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.968730216718093

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218351409896

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
133.80200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aS,6aR,6bS,8aR,11R,12S,12aS,12bS,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-tetradecahydro-1H-picene-3,12a,12b-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
   -0.9575    1.3563   -4.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    2.4130   -3.4217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1712    3.8077   -3.9914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1541    4.3596   -5.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    4.8513   -2.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3230    1.0173    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885    0.5624   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -1.7523   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9720   -3.5367    3.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2579   -0.7126    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -2.3322    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663    1.9135   -3.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14 56  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      -0.958   1.356  -4.514  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.716   2.413  -3.422  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.171   3.808  -3.991  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.154   4.360  -5.006  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.399   4.851  -2.888  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.489   4.580  -1.705  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.827   3.232  -0.974  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.839   3.618   0.138  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.490   2.770  -0.307  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.485   1.353   0.264  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.115   0.224  -0.753  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.229   0.171  -1.844  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.279   0.618  -1.395  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.587  -0.306  -2.454  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.405   0.368  -0.359  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.450  -1.061   0.159  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.175  -1.452   0.930  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.285  -2.906   1.662  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.730  -2.712   3.103  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.779  -3.336   1.812  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.015  -4.752   2.310  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.349  -5.759   1.385  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.638  -7.075   1.854  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.822  -5.543   1.278  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.113  -5.954   2.598  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.270  -6.541   0.223  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.471  -4.036   0.906  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.528  -3.740  -0.602  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.157  -2.425  -1.001  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.093  -1.248   0.021  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.369  -1.327   0.925  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.373   2.127  -1.994  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.791   2.377  -2.197  0.00  0.00           O+0
HETATM   34  H   UNK     0      -2.019   1.123  -4.635  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.409   0.434  -4.309  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.593   1.688  -5.491  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.368   2.469  -3.290  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.123   3.687  -4.527  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.033   3.699  -5.868  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.484   5.329  -5.395  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.830   4.500  -4.547  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.224   5.866  -3.266  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.446   4.838  -2.563  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.548   4.578  -2.066  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.540   5.427  -1.009  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.961   2.851   0.900  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.825   3.867  -0.267  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.496   4.501   0.692  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.751   3.464   0.504  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.322   2.849  -1.017  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.180   1.320   1.133  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.496   1.188   0.657  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.454   1.143  -2.274  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.183  -0.185  -1.447  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.966  -0.488  -2.675  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.537  -0.238  -2.646  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.323   1.017   0.506  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.389   0.562  -0.804  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.651  -1.752  -0.665  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.318  -1.098   0.827  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.105  -0.707   1.734  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.355  -2.592   3.116  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.972  -3.537   3.771  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.166  -1.823   3.574  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.303  -2.640   2.479  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.283  -3.287   0.840  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.687  -4.880   3.346  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.095  -4.947   2.337  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.796  -5.674   0.386  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.605  -7.178   1.863  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.188  -7.034   2.774  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.955  -5.713   2.563  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.534  -5.479   3.482  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.795  -6.367   0.035  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.375  -7.581   0.555  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.809  -6.469  -0.728  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.584  -3.949   1.177  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.030  -4.518  -1.188  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.570  -3.738  -0.939  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.279  -2.150  -1.964  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.211  -2.644  -1.224  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.272  -0.992   0.409  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.258  -0.713   1.825  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.613  -2.332   1.262  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.066   1.914  -3.005  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2   32    3    1   37                                             
CONECT    3    5    2    4   38                                             
CONECT    4    3   39   40   41                                             
CONECT    5    6    3   42   43                                             
CONECT    6    7    5   44   45                                             
CONECT    7    9   32    6    8                                             
CONECT    8    7   46   47   48                                             
CONECT    9   10    7   49   50                                             
CONECT   10   11    9   51   52                                             
CONECT   11   10   30   13   12                                             
CONECT   12   11   53   54   55                                             
CONECT   13   32   15   11   14                                             
CONECT   14   13   56                                                       
CONECT   15   13   16   57   58                                             
CONECT   16   17   15   59   60                                             
CONECT   17   30   16   18   61                                             
CONECT   18   20   27   19   17                                             
CONECT   19   18   62   63   64                                             
CONECT   20   18   21   65   66                                             
CONECT   21   22   20   67   68                                             
CONECT   22   23   21   24   69                                             
CONECT   23   22   70                                                       
CONECT   24   27   25   26   22                                             
CONECT   25   24   71   72   73                                             
CONECT   26   24   74   75   76                                             
CONECT   27   28   24   18   77                                             
CONECT   28   27   29   78   79                                             
CONECT   29   28   30   80   81                                             
CONECT   30   29   17   11   31                                             
CONECT   31   30   82   83   84                                             
CONECT   32   13    7    2   33                                             
CONECT   33   32   85                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   33                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  178    0
END

RDKit          3D

85 89  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂O₃

Average Mass

460.7430 Da

Monoisotopic Mass

460.39165 Da

IUPAC Name

(3S,4aS,6aR,6bS,8aR,11R,12S,12aS,12bS,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-docosahydropicene-3,12a,12b-triol

Traditional Name

(3S,4aS,6aR,6bS,8aR,11R,12S,12aS,12bS,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-tetradecahydro-1H-picene-3,12a,12b-triol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]2(O[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]23O[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H52O3/c1-19-9-13-25(5)17-18-28(8)27(7)15-10-21-24(3,4)23(31)12-14-26(21,6)22(27)11-16-29(28,32)30(25,33)20(19)2/h19-23,31-33H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,25-,26+,27-,28+,29+,30+/m1/s1

InChI Key

QCMCWSUTTLFDIG-CXIAPYKLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Vladimiria muliensis	JEOL database	Chen, J. -J., et al, J. Nat. Prod. 71, 547 (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	5.64	ALOGPS
logP	5.87	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	12.97	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	133.8 m³·mol⁻¹	ChemAxon
Polarizability	55.69 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

Chen, J. -J., et al. (2008). Chen, J. -J., et al, J. Nat. Prod. 71, 547 (2008) . J. Nat. Prod..

Showing NP-Card for urs-3beta,13alpha,18beta-triol (NP0033598)

MOL for NP0033598 (urs-3beta,13alpha,18beta-triol)

3D MOL for NP0033598 (urs-3beta,13alpha,18beta-triol)

3D SDF for NP0033598 (urs-3beta,13alpha,18beta-triol)

3D-SDF for NP0033598 (urs-3beta,13alpha,18beta-triol)

PDB for NP0033598 (urs-3beta,13alpha,18beta-triol)

3D PDB for NP0033598 (urs-3beta,13alpha,18beta-triol)

SMILES for NP0033598 (urs-3beta,13alpha,18beta-triol)

INCHI for NP0033598 (urs-3beta,13alpha,18beta-triol)

Structure for NP0033598 (urs-3beta,13alpha,18beta-triol)

3D Structure for NP0033598 (urs-3beta,13alpha,18beta-triol)