NP-MRD: Showing NP-Card for 17-(hydroxymethyl)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]icosane-12,17-diol (NP0304501)

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Record Information

Version

2.0

Created at

2022-09-10 19:38:18 UTC

Updated at

2022-09-10 19:38:18 UTC

NP-MRD ID

NP0304501

Secondary Accession Numbers

None

Natural Product Identification

Common Name

17-(hydroxymethyl)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]icosane-12,17-diol

Description

17-(Hydroxymethyl)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Icosane-12,17-diol belongs to the class of organic compounds known as oxasteroids and derivatives. These are steroid derivatives where a carbon atom of the steroid is replaced by an oxygen atom. Based on a literature review very few articles have been published on 17-(hydroxymethyl)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Icosane-12,17-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102221382D          

 28 32  0  0  0  0            999 V2000
    6.1871    1.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087    1.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8130    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2747    0.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027    0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987    1.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    1.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401    1.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927    0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567   -0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836   -0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476   -0.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175   -0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933    0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086    1.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731    1.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    1.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    0.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298    0.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7707    1.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  8 28  1  0  0  0  0
  2 28  1  0  0  0  0
M  END

     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
    5.8015    0.3167   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750    0.3655   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3572    1.1241    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   -0.9183    0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2283   -1.3410   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790   -0.5193    0.6119 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3988   -0.9281    2.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305    0.8902    0.4456 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6482    1.9266    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142    1.4608   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    0.2950    0.4613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1064    0.8360    1.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916   -0.8421    0.2433 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5841   -1.3672   -1.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4380   -2.4564   -1.4374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967   -1.9142   -1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -1.3429   -0.4770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1154   -1.1962   -1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    0.2589   -1.3464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1236    0.9129   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791   -0.0017    0.1166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5172    0.1456    1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9538   -0.1721    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554    0.5252   -0.2541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6777    1.8842   -0.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7810   -0.0703   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7303    0.1256    0.3564 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    0.9058   -0.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8226    0.4130   -0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445    1.2333   -1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7427   -0.5994   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413    0.6124    2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416    2.1863    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.1336    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899   -1.0698   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -2.4060    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -0.1574    2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213   -1.8526    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199   -1.2378    2.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085    1.2263    1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463    2.6273    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0320    2.6412   -0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    2.3178   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    1.2876   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085    1.8491    1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    1.0772    2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    0.1713    2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4135   -1.6686    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -0.6318   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576   -3.2441   -0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -3.0368   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -1.8124   -2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188   -2.0383    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9067   -1.4703   -2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999   -1.8775   -1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086    0.5959   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370    0.8658   -1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3696    1.9105   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013    1.1230    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253   -0.6944    2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5587    0.1999    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -1.2627    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813    2.4355   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1695    0.3704   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7591   -1.1633   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1072    1.0428    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
  8 28  1  0
 28  2  1  0
 13  6  1  0
 21 17  1  0
 21 11  1  0
 24 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  1
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 12 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  1
 14 49  1  6
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  1
 18 54  1  0
 18 55  1  0
 19 56  1  6
 20 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
M  END


  Mrv1652309102221382D          

 28 32  0  0  0  0            999 V2000
    6.1871    1.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087    1.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8130    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2747    0.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027    0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987    1.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    1.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401    1.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927    0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567   -0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836   -0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476   -0.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175   -0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933    0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086    1.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731    1.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    1.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    0.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0298    0.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7707    1.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  8 28  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0304501

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OCC2(C)C(CCC3(C)C2C(O)CC2CC4CC32CCC4(O)CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C23H38O5/c1-19(2)27-13-20(3)17(28-19)5-6-21(4)18(20)16(25)10-14-9-15-11-22(14,21)7-8-23(15,26)12-24/h14-18,24-26H,5-13H2,1-4H3

> <INCHI_KEY>
JGIRWYHXRIYAAU-UHFFFAOYSA-N

> <FORMULA>
C23H38O5

> <MOLECULAR_WEIGHT>
394.552

> <EXACT_MASS>
394.271924324

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
44.87966021903052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17-(hydroxymethyl)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.0^{1,14}.0^{2,11}.0^{5,10}]icosane-12,17-diol

> <JCHEM_LOGP>
1.4837443796666658

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.78306553835398

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.672411388370236

> <JCHEM_PKA_STRONGEST_BASIC>
-2.843701389323762

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
106.18439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
17-(hydroxymethyl)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.0^{1,14}.0^{2,11}.0^{5,10}]icosane-12,17-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      11.549   2.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.096   2.611   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.851   3.953   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.846   1.091   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.405   0.548   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.214   1.524   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.964   0.005   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.464   3.044   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.273   4.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.832   3.477   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.582   1.958   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.435   2.985   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.773   0.981   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.519  -0.563   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.710  -1.539   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.076  -1.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.889  -0.118   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.339  -0.600   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.400   0.731   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.667   1.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.021   1.520   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.443   3.103   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.883   3.531   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.125   2.281   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.342   3.225   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.592   1.815   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.922   0.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.905   3.587   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   28                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   13                                             
CONECT    7    6                                                            
CONECT    8    6    9   28                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   21                                             
CONECT   12   11                                                            
CONECT   13   11    6   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   17   11   22                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28    8    2                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₈O₅

Average Mass

394.5520 Da

Monoisotopic Mass

394.27192 Da

IUPAC Name

17-(hydroxymethyl)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.0^{1,14}.0^{2,11}.0^{5,10}]icosane-12,17-diol

Traditional Name

17-(hydroxymethyl)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.0^{1,14}.0^{2,11}.0^{5,10}]icosane-12,17-diol

CAS Registry Number

Not Available

SMILES

CC1(C)OCC2(C)C(CCC3(C)C2C(O)CC2CC4CC32CCC4(O)CO)O1

InChI Identifier

InChI=1S/C23H38O5/c1-19(2)27-13-20(3)17(28-19)5-6-21(4)18(20)16(25)10-14-9-15-11-22(14,21)7-8-23(15,26)12-24/h14-18,24-26H,5-13H2,1-4H3

InChI Key

JGIRWYHXRIYAAU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxasteroids and derivatives. These are steroid derivatives where a carbon atom of the steroid is replaced by an oxygen atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxasteroids and derivatives

Direct Parent

Oxasteroids and derivatives

Alternative Parents

Substituents

2-oxasteroid
Sesquiterpenoid
Chamigrane sesquiterpenoid
Ketal
Meta-dioxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	1.48	ChemAxon
pKa (Strongest Acidic)	13.67	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	79.15 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	106.18 m³·mol⁻¹	ChemAxon
Polarizability	44.88 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162814140

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 17-(hydroxymethyl)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]icosane-12,17-diol (NP0304501)

MOL for NP0304501 (17-(hydroxymethyl)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]icosane-12,17-diol)

3D MOL for NP0304501 (17-(hydroxymethyl)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]icosane-12,17-diol)

3D SDF for NP0304501 (17-(hydroxymethyl)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]icosane-12,17-diol)

3D-SDF for NP0304501 (17-(hydroxymethyl)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]icosane-12,17-diol)

PDB for NP0304501 (17-(hydroxymethyl)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]icosane-12,17-diol)

3D PDB for NP0304501 (17-(hydroxymethyl)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]icosane-12,17-diol)

SMILES for NP0304501 (17-(hydroxymethyl)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]icosane-12,17-diol)

INCHI for NP0304501 (17-(hydroxymethyl)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]icosane-12,17-diol)

Structure for NP0304501 (17-(hydroxymethyl)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]icosane-12,17-diol)

3D Structure for NP0304501 (17-(hydroxymethyl)-2,7,7,10-tetramethyl-6,8-dioxapentacyclo[14.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]icosane-12,17-diol)