NP-MRD: Showing NP-Card for 2-ethoxycarbonyl-2beta,6beta-dihydroxy-A-nor-ergosta-5,24(28)-dien-4-one (NP0032413)

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Record Information

Version

2.0

Created at

2021-06-19 23:13:27 UTC

Updated at

2021-06-30 00:01:34 UTC

NP-MRD ID

NP0032413

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-ethoxycarbonyl-2beta,6beta-dihydroxy-A-nor-ergosta-5,24(28)-dien-4-one

Provided By

JEOL Database JEOL Logo

Description

2-(Ethoxycarbonyl)-2beta,7beta-dihydroxy-A-norergosta-5,24(28)-diene-3-one belongs to the class of organic compounds known as androstane steroids. These are steroids with a structure based on the 19-carbon androstane skeleton. 2-ethoxycarbonyl-2beta,6beta-dihydroxy-A-nor-ergosta-5,24(28)-dien-4-one is found in Haliclona oculata. 2-ethoxycarbonyl-2beta,6beta-dihydroxy-A-nor-ergosta-5,24(28)-dien-4-one was first documented in 2006 (Yu, S., et al.). Based on a literature review very few articles have been published on 2-(Ethoxycarbonyl)-2beta,7beta-dihydroxy-A-norergosta-5,24(28)-diene-3-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101133D          

 81 84  0  0  0  0            999 V2000
   -4.3497    1.2798   -4.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889    0.4606   -5.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572    0.0295   -4.1715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4932   -1.3716   -3.5901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3635   -1.9007   -2.6659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0788   -2.0930   -3.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519   -1.0244   -1.4012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4694   -0.8352   -0.5953 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2173   -0.7741    2.1527 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
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   -3.3889    0.4606   -5.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4500   -0.6147    5.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    4.0049    5.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281    3.6071    3.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875    4.9105    3.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    5.7590    3.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007    4.5203    2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350    1.0792    5.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639    1.1386    2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -1.1493    4.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180   -1.0860   -6.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431    0.3803   -8.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928    1.8171   -7.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050    0.8336   -6.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3999   -0.7920   -6.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655    0.7660   -7.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088   -0.7279   -8.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  2  0
 31 11  1  0
 12 11  1  0
 22 24  1  0
 24 25  1  0
 17 12  1  0
 25 26  1  0
 29 30  2  0
 22 23  2  0
 10  9  1  0
 20 21  1  1
  9  8  1  0
 17 18  1  1
  8  7  1  0
 11 52  1  1
  7 15  1  0
 15 16  1  1
 29 17  1  0
  7  5  1  0
 30 31  1  0
  5  4  1  0
 12 13  1  0
  4  3  1  0
 11 10  1  0
  3  2  1  0
 15 14  1  0
  2 33  1  0
 14 13  1  0
 33 34  1  0
 17 19  1  0
  5  6  1  0
 19 20  1  0
  2  1  2  3
 20 27  1  0
 33 35  1  0
 27 29  1  0
 12 53  1  6
 15 10  1  0
 31 32  1  0
 20 22  1  0
 30 72  1  0
 31 73  1  6
 14 56  1  0
 14 57  1  0
 13 54  1  0
 13 55  1  0
 10 51  1  6
  9 49  1  0
  9 50  1  0
  8 47  1  0
  8 48  1  0
  7 46  1  6
 19 64  1  0
 19 65  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 21 66  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
  5 42  1  1
  4 40  1  0
  4 41  1  0
  3 38  1  0
  3 39  1  0
 33 75  1  1
 34 76  1  0
 34 77  1  0
 34 78  1  0
  6 43  1  0
  6 44  1  0
  6 45  1  0
  1 36  1  0
  1 37  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 32 74  1  0
M  END


  Mrv1652306202101133D          

 81 84  0  0  0  0            999 V2000
   -4.3497    1.2798   -4.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889    0.4606   -5.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572    0.0295   -4.1715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4932   -1.3716   -3.5901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3635   -1.9007   -2.6659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0788   -2.0930   -3.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519   -1.0244   -1.4012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4694   -0.8352   -0.5953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0793   -0.6694    0.8792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5634   -0.5479    0.8477 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2173   -0.7741    2.1527 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7390   -0.5668    1.8599 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2305   -1.3754    0.6411 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3457   -1.1933   -0.6039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1375   -1.4905   -0.3092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3232   -2.9928    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841   -0.8094    3.1477 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6425   -2.2968    3.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139   -0.2165    3.0513 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4400    0.1738    4.4882 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1050   -0.9353    5.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2994    1.4403    4.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4239    1.4921    4.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537    2.4954    3.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890    3.7254    3.9651 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5401    4.7967    3.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    0.4118    5.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430    0.8618    6.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -0.0028    4.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    0.4376    4.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    0.1711    3.2849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4260   -0.3829    3.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -0.0736   -6.5175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4185    0.7903   -7.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7095   -0.2090   -7.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1690    1.6269   -5.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3420    1.6355   -3.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554    0.7559   -3.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120    0.0651   -4.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260   -2.0900   -4.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448   -1.3799   -3.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -2.8981   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -1.1451   -3.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933   -2.5324   -4.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038   -2.7823   -2.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283   -0.0285   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395   -1.6965   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116    0.0469   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551    0.2138    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015   -1.5417    1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    0.4887    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387   -1.8050    2.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    0.4933    1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -1.0700    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827   -2.4419    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571   -0.1637   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325   -1.8431   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223   -3.3043    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   -3.2585    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439   -3.6162   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -2.7515    3.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866   -2.4378    4.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464   -2.8798    2.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115   -0.9394    2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108    0.6600    2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500   -0.6147    5.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    4.0049    5.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281    3.6071    3.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875    4.9105    3.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    5.7590    3.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007    4.5203    2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350    1.0792    5.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639    1.1386    2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -1.1493    4.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180   -1.0860   -6.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431    0.3803   -8.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928    1.8171   -7.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050    0.8336   -6.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3999   -0.7920   -6.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655    0.7660   -7.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088   -0.7279   -8.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  2  0  0  0  0
 31 11  1  0  0  0  0
 12 11  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 17 12  1  0  0  0  0
 25 26  1  0  0  0  0
 29 30  2  0  0  0  0
 22 23  2  0  0  0  0
 10  9  1  0  0  0  0
 20 21  1  1  0  0  0
  9  8  1  0  0  0  0
 17 18  1  1  0  0  0
  8  7  1  0  0  0  0
 11 52  1  1  0  0  0
  7 15  1  0  0  0  0
 15 16  1  1  0  0  0
 29 17  1  0  0  0  0
  7  5  1  0  0  0  0
 30 31  1  0  0  0  0
  5  4  1  0  0  0  0
 12 13  1  0  0  0  0
  4  3  1  0  0  0  0
 11 10  1  0  0  0  0
  3  2  1  0  0  0  0
 15 14  1  0  0  0  0
  2 33  1  0  0  0  0
 14 13  1  0  0  0  0
 33 34  1  0  0  0  0
 17 19  1  0  0  0  0
  5  6  1  0  0  0  0
 19 20  1  0  0  0  0
  2  1  2  3  0  0  0
 20 27  1  0  0  0  0
 33 35  1  0  0  0  0
 27 29  1  0  0  0  0
 12 53  1  6  0  0  0
 15 10  1  0  0  0  0
 31 32  1  0  0  0  0
 20 22  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  6  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 10 51  1  6  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  7 46  1  6  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 21 66  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
  5 42  1  1  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
 33 75  1  1  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 32 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032413

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])=C2C(=O)[C@](O[H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@]12[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O5/c1-8-35-27(33)30(34)16-29(7)22-13-14-28(6)20(19(5)10-9-18(4)17(2)3)11-12-21(28)25(22)24(31)15-23(29)26(30)32/h15,17,19-22,24-25,31,34H,4,8-14,16H2,1-3,5-7H3/t19-,20-,21+,22+,24+,25+,28-,29-,30+/m1/s1

> <INCHI_KEY>
LKLMYTMGXXZKRG-VVBKSPELSA-N

> <FORMULA>
C30H46O5

> <MOLECULAR_WEIGHT>
486.693

> <EXACT_MASS>
486.334524581

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
57.27673359496752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (1S,2R,4S,8R,9S,10S,13R,14R)-4,8-dihydroxy-2,14-dimethyl-13-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5-oxotetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadec-6-ene-4-carboxylate

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
5.664227244666668

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.500795720168288

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.650098640483723

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0186692592041595

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
138.0132

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (1S,2R,4S,8R,9S,10S,13R,14R)-4,8-dihydroxy-2,14-dimethyl-13-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5-oxotetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadec-6-ene-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
   -4.3497    1.2798   -4.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889    0.4606   -5.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572    0.0295   -4.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -1.3716   -3.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635   -1.9007   -2.6659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0788   -2.0930   -3.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519   -1.0244   -1.4012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4694   -0.8352   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -0.6694    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -0.5479    0.8477 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2173   -0.7741    2.1527 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7390   -0.5668    1.8599 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2305   -1.3754    0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -1.1933   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375   -1.4905   -0.3092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3232   -2.9928    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841   -0.8094    3.1477 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.4400    0.1738    4.4882 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1050   -0.9353    5.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5401    4.7967    3.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    0.4118    5.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9430    0.8618    6.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -0.0028    4.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    0.4376    4.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720    0.1711    3.2849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4260   -0.3829    3.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -0.0736   -6.5175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4185    0.7903   -7.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7095   -0.2090   -7.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1690    1.6269   -5.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3420    1.6355   -3.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554    0.7559   -3.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120    0.0651   -4.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260   -2.0900   -4.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448   -1.3799   -3.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -2.8981   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -1.1451   -3.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933   -2.5324   -4.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038   -2.7823   -2.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283   -0.0285   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395   -1.6965   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0116    0.0469   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551    0.2138    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015   -1.5417    1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    0.4887    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387   -1.8050    2.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    0.4933    1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -1.0700    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827   -2.4419    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571   -0.1637   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325   -1.8431   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223   -3.3043    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   -3.2585    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439   -3.6162   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -2.7515    3.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866   -2.4378    4.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464   -2.8798    2.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115   -0.9394    2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108    0.6600    2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500   -0.6147    5.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    4.0049    5.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281    3.6071    3.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875    4.9105    3.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    5.7590    3.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007    4.5203    2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350    1.0792    5.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639    1.1386    2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -1.1493    4.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180   -1.0860   -6.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431    0.3803   -8.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928    1.8171   -7.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050    0.8336   -6.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3999   -0.7920   -6.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655    0.7660   -7.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6088   -0.7279   -8.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  2  0
 31 11  1  0
 12 11  1  0
 22 24  1  0
 24 25  1  0
 17 12  1  0
 25 26  1  0
 29 30  2  0
 22 23  2  0
 10  9  1  0
 20 21  1  1
  9  8  1  0
 17 18  1  1
  8  7  1  0
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  7 15  1  0
 15 16  1  1
 29 17  1  0
  7  5  1  0
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 12 13  1  0
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 11 10  1  0
  3  2  1  0
 15 14  1  0
  2 33  1  0
 14 13  1  0
 33 34  1  0
 17 19  1  0
  5  6  1  0
 19 20  1  0
  2  1  2  3
 20 27  1  0
 33 35  1  0
 27 29  1  0
 12 53  1  6
 15 10  1  0
 31 32  1  0
 20 22  1  0
 30 72  1  0
 31 73  1  6
 14 56  1  0
 14 57  1  0
 13 54  1  0
 13 55  1  0
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 26 71  1  0
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 18 61  1  0
 18 62  1  0
 18 63  1  0
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 16 60  1  0
  5 42  1  1
  4 40  1  0
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  3 38  1  0
  3 39  1  0
 33 75  1  1
 34 76  1  0
 34 77  1  0
 34 78  1  0
  6 43  1  0
  6 44  1  0
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  1 36  1  0
  1 37  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 32 74  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      -4.350   1.280  -4.625  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.389   0.461  -5.089  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.257   0.030  -4.172  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.493  -1.372  -3.590  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.363  -1.901  -2.666  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.079  -2.093  -3.478  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.152  -1.024  -1.401  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.469  -0.835  -0.595  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.079  -0.669   0.879  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.563  -0.548   0.848  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.217  -0.774   2.153  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.739  -0.567   1.860  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.231  -1.375   0.641  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.346  -1.193  -0.604  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.138  -1.490  -0.309  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.323  -2.993   0.013  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.584  -0.809   3.148  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.643  -2.297   3.557  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.014  -0.217   3.051  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.440   0.174   4.488  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.105  -0.935   5.086  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.299   1.440   4.509  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.424   1.492   4.996  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.654   2.495   3.936  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.389   3.725   3.965  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.540   4.797   3.309  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.106   0.412   5.174  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.943   0.862   6.298  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.998  -0.003   4.274  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.738   0.438   4.360  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.272   0.171   3.285  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.426  -0.383   3.903  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.340  -0.074  -6.518  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.418   0.790  -7.383  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.710  -0.209  -7.196  0.00  0.00           C+0
HETATM   36  H   UNK     0      -5.169   1.627  -5.245  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.342   1.636  -3.598  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.155   0.756  -3.357  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.312   0.065  -4.724  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.626  -2.090  -4.410  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.445  -1.380  -3.044  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.691  -2.898  -2.344  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.444  -1.145  -3.638  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.293  -2.532  -4.458  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.604  -2.782  -2.975  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.828  -0.029  -1.736  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.139  -1.696  -0.697  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.012   0.047  -0.954  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.555   0.214   1.317  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.401  -1.542   1.459  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.350   0.489   0.536  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.039  -1.805   2.478  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.856   0.493   1.581  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.253  -1.070   0.389  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.283  -2.442   0.881  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.457  -0.164  -0.968  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.732  -1.843  -1.393  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.222  -3.304   0.908  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.373  -3.259   0.175  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.044  -3.616  -0.809  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.648  -2.752   3.601  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.087  -2.438   4.548  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.246  -2.880   2.854  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.712  -0.939   2.611  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.011   0.660   2.391  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.450  -0.615   5.943  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.601   4.005   5.003  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.328   3.607   3.413  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.587   4.910   3.837  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.060   5.759   3.306  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.301   4.520   2.277  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.435   1.079   5.185  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.564   1.139   2.860  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.138  -1.149   4.428  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.918  -1.086  -6.485  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.343   0.380  -8.396  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.793   1.817  -7.464  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.405   0.834  -6.971  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.400  -0.792  -6.577  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.165   0.766  -7.399  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.609  -0.728  -8.156  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    3   33    1                                                  
CONECT    3    4    2   38   39                                             
CONECT    4    5    3   40   41                                             
CONECT    5    7    4    6   42                                             
CONECT    6    5   43   44   45                                             
CONECT    7    8   15    5   46                                             
CONECT    8    9    7   47   48                                             
CONECT    9   10    8   49   50                                             
CONECT   10    9   11   15   51                                             
CONECT   11   31   12   52   10                                             
CONECT   12   11   17   13   53                                             
CONECT   13   12   14   54   55                                             
CONECT   14   15   13   56   57                                             
CONECT   15    7   16   14   10                                             
CONECT   16   15   58   59   60                                             
CONECT   17   12   18   29   19                                             
CONECT   18   17   61   62   63                                             
CONECT   19   17   20   64   65                                             
CONECT   20   21   19   27   22                                             
CONECT   21   20   66                                                       
CONECT   22   24   23   20                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   67   68                                             
CONECT   26   25   69   70   71                                             
CONECT   27   28   20   29                                                  
CONECT   28   27                                                            
CONECT   29   30   17   27                                                  
CONECT   30   29   31   72                                                  
CONECT   31   11   30   32   73                                             
CONECT   32   31   74                                                       
CONECT   33    2   34   35   75                                             
CONECT   34   33   76   77   78                                             
CONECT   35   33   79   80   81                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   21                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  168    0
END

RDKit          3D

81 84  0  0  0  0  0  0  0  0999 V2000
   -4.3497    1.2798   -4.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889    0.4606   -5.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7390   -0.5668    1.8599 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.6481   -2.7515    3.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3007    4.5203    2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9180   -1.0860   -6.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7928    1.8171   -7.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
2-(Ethoxycarbonyl)-2b,7b-dihydroxy-a-norergosta-5,24(28)-diene-3-one	Generator
2-(Ethoxycarbonyl)-2β,7β-dihydroxy-a-norergosta-5,24(28)-diene-3-one	Generator

Chemical Formula

C₃₀H₄₆O₅

Average Mass

486.6930 Da

Monoisotopic Mass

486.33452 Da

IUPAC Name

ethyl (1S,2R,4S,8R,9S,10S,13R,14R)-4,8-dihydroxy-2,14-dimethyl-13-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5-oxotetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadec-6-ene-4-carboxylate

Traditional Name

ethyl (1S,2R,4S,8R,9S,10S,13R,14R)-4,8-dihydroxy-2,14-dimethyl-13-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5-oxotetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadec-6-ene-4-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])=C2C(=O)[C@](O[H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@]12[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H46O5/c1-8-35-27(33)30(34)16-29(7)22-13-14-28(6)20(19(5)10-9-18(4)17(2)3)11-12-21(28)25(22)24(31)15-23(29)26(30)32/h15,17,19-22,24-25,31,34H,4,8-14,16H2,1-3,5-7H3/t19-,20-,21+,22+,24+,25+,28-,29-,30+/m1/s1

InChI Key

LKLMYTMGXXZKRG-VVBKSPELSA-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
Haliclona oculata	JEOL database	Yu, S., et al, J. Nat. Prod. 69, 1330 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as androstane steroids. These are steroids with a structure based on the 19-carbon androstane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androstane steroids

Alternative Parents

Substituents

Androstane-skeleton
Acyloin
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Ketone
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.98	ALOGPS
logP	5.66	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	10.65	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	138.01 m³·mol⁻¹	ChemAxon
Polarizability	57.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17245229

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16086582

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yu, S., et al. (2006). Yu, S., et al, J. Nat. Prod. 69, 1330 (2006) . J. Nat. Prod..

Showing NP-Card for 2-ethoxycarbonyl-2beta,6beta-dihydroxy-A-nor-ergosta-5,24(28)-dien-4-one (NP0032413)

MOL for NP0032413 (2-ethoxycarbonyl-2beta,6beta-dihydroxy-A-nor-ergosta-5,24(28)-dien-4-one)

3D MOL for NP0032413 (2-ethoxycarbonyl-2beta,6beta-dihydroxy-A-nor-ergosta-5,24(28)-dien-4-one)

3D SDF for NP0032413 (2-ethoxycarbonyl-2beta,6beta-dihydroxy-A-nor-ergosta-5,24(28)-dien-4-one)

3D-SDF for NP0032413 (2-ethoxycarbonyl-2beta,6beta-dihydroxy-A-nor-ergosta-5,24(28)-dien-4-one)

PDB for NP0032413 (2-ethoxycarbonyl-2beta,6beta-dihydroxy-A-nor-ergosta-5,24(28)-dien-4-one)

3D PDB for NP0032413 (2-ethoxycarbonyl-2beta,6beta-dihydroxy-A-nor-ergosta-5,24(28)-dien-4-one)

SMILES for NP0032413 (2-ethoxycarbonyl-2beta,6beta-dihydroxy-A-nor-ergosta-5,24(28)-dien-4-one)

INCHI for NP0032413 (2-ethoxycarbonyl-2beta,6beta-dihydroxy-A-nor-ergosta-5,24(28)-dien-4-one)

Structure for NP0032413 (2-ethoxycarbonyl-2beta,6beta-dihydroxy-A-nor-ergosta-5,24(28)-dien-4-one)

3D Structure for NP0032413 (2-ethoxycarbonyl-2beta,6beta-dihydroxy-A-nor-ergosta-5,24(28)-dien-4-one)