NP-MRD: Showing NP-Card for (1r,3as,3bs,7s,9bs)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol (NP0181212)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 19:41:19 UTC

Updated at

2022-09-03 19:41:19 UTC

NP-MRD ID

NP0181212

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3as,3bs,7s,9bs)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol

Description

474-62-4 Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. (1r,3as,3bs,7s,9bs)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol is found in Abies firma, Acanthus ilicifolius, Aconitum septentrionale, Aesculus hippocastanum, Aglaia odorata, Aleurites moluccanus, Aleuritopteris kuhnii, Alitta succinea, Alpinia zerumbet, Alsophila spinulosa, Amaranthus hybridus, Amaranthus hypochondriacus, Amaranthus tricolor, Amsonia elliptica, Anacardium occidentale, Anastatica hierochuntica, Andrographis paniculata, Anoectochilus koshunensis, Apis mellifera, Arabidopsis thaliana, Aristolochia indica, Artemisia keiskeana, Artemisia monosperma, Arundo donax, Asclepias speciosa, Avena sativa, Azolla nilotica, Baccharoides anthelmintica, Bauhinia forficata, Beta vulgaris, Boerhavia diffusa, Bombyx mori, Bridelia ovata, Bruguiera gymnorhiza, Parasenecio auriculatus, Canavalia ensiformis, Cannabis sativa, Carthamus tinctorius, Catharanthus roseus, Cedrela odorata, Centaurea iberica, Centaurium quadrifolium, Cheiropleuria bicuspis, Choisya ternata, Cichorium intybus, Citrullus lanatus, Citrus karna, Citrus reticulata, Coix lacryma-jobi, Convolvulus arvensis, Corylus avellana, Costus spiralis, Costus tonkinensis, Croton urucurana, Cucurbita maxima, Cuscuta campestris, Cyanthillium cinereum, Cymbopogon parkeri, Cynara humilis, Dalbergia monetaria, Dictyota dichotoma, Dioscorea communis, Dioscorea floribunda, Dioscorea polystachya, Diplopterygium glaucum, Dracaena cinnabari, Dryopteris crassirhizoma, Duttaphrynus melanostictus, Eleocharis sellowiana, Eleutherococcus trichodon, Ellisella paraplexauroides, Ephedra equisetina, Equisetum arvense, Tabernaemontana divaricata, Eryngium foetidum, Euonymus japonicus, Eupatorium cannabinum, Euphorbia characias, Euphorbia lathyris, Euphorbia pseudocactus, Euphorbia tirucalli, Fagonia cretica, Festuca argentina, Ficus pumila, Frullania falciloba, Fumaria indica, Gentiana lutea, Glycine max, Grewia bicolor, Haplophyllum bucharicum, Harrisonia abyssinica, Helianthus annuus, Schefflera rhododendrifolia, Hibiscus cannabinus, Hippophae rhamnoides, Hoslundia opposita, Hydrodictyon reticulatum, Ipomoea batatas, Iris pallida, Isodon umbrosus, Jacobaea arnautorum, Kalanchoe pinnata, Khaya senegalensis, Lantana camara, Larix gmelinii, Larix sibirica, Laserpitium siler, Lepidium meyenii, Lepidozia reptans, Leucas aspera, Lobatiriccardia lobata, Mangifera indica, Mannia fragrans, Marchantia polymorpha, Markhamia zanzibarica, Melicope latifolia, Melicope semecarpifolia, Monteverdia ilicifolia, Musa paradisiaca, Nauclea diderrichii, Nicotiana tabacum, Nigella sativa, Nothoscordum montevidense, Olea europaea, Oleandra wallichii, Onopordum nervosum, Ophiocordyceps sinensis, Ornithopus sativus, Oryza coarctata, Oxyceros horridus, Padina gymnospora, Paeonia emodi, Paeonia suffruticosa, Panax quinquefolius, Panicum miliaceum, Papaver rhoeas, Peperomia pellucida, Cryptolepis nigrescens, Petrosia weinbergi, Phoenix dactylifera, Phyllanthus flexuosus, Phyllanthus sellowianus, Physalis peruviana, Picea jezoensis, Picea obovata, Pinus armandii, Pinus sibirica, Piper guineense, Pleopeltis polypodioides, Pleurozia gigantea, Plumbago indica, Polypodium formosanum, Portulaca oleracea, Dasiphora fruticosa, Prunus africana, Psophocarpus tetragonolobus, Quercus rotundifolia, Radula kojana, Rheum rhabarbarum, Rhizophora apiculata, Rhodobryum roseum, Rubus crataegifolius, Ruppia maritima, Ruscus aculeatus, Salsola collina, Salvia fruticosa, Sanicula epipactis, Sansevieria ehrenbergii, Sarcophyton crassocaule, Saussurea controversa, Schizonepeta tenuifolia, Scorzonera hispanica, Jacobaea vulgaris, Senna petersiana, Senna singueana, Sesamum indicum, Setaria italica, Sideritis lotsyi, Sideritis taurica, Solanum aethiopicum, Solanum argentinum, Solanum aviculare, Solanum mammosum, Solanum melongena, Solanum nigrum, Solanum torvum, Sorghum bicolor, Spiraea formosana, Stauntonia hexaphylla, Suaeda aegyptiaca, Symphoricarpos albus, Symphyotrichum subulatum, Symphytum officinale, Tabernaemontana catharinensis, Tabernaemontana pachysiphon, Tanacetum vulgare, Tetragonia tetragonoides, Thomandersia laurifolia, Thujopsis dolabrata, Tillandsia brachycaulos, Tillandsia fasciculata, Tillandsia streptocarpa, Toona ciliata, Tornabea scutellifera, Tribulus terrestris, Tsuga chinensis, Typha latifolia, Urtica dioica, Vanilla planifolia, Vellozia declinans, Vigna angularis, Volkameria inermis, Wettsteinia inversa, Yucca gloriosa, Zanthoxylum wutaiense and Zea mays. Based on a literature review very few articles have been published on 474-62-4.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032221412D          

 29 32  0  0  1  0            999 V2000
    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -2.0886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4249   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -2.5011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5683   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -2.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3690   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885   -1.8111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3955   -1.9826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9475   -1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7545   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0094   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8164   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0713   -3.2818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8783   -3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5193   -3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9053   -3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6504   -2.7673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0984   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365   -2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4234   -2.9762    0.0000 C   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  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 13 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
    7.9307    1.4107    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796    1.5153    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8587    2.7930    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049    0.3065    0.5823 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4023   -0.8996    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3770    0.5632   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154   -0.6037    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -0.2016   -0.6069 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4654   -0.0204   -2.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1139   -1.2452   -0.2898 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9234   -1.2393    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414   -1.7758    1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221   -1.8408    0.1096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5274   -1.4341    0.2046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5120   -2.3861   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8776   -1.8435   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1886   -0.6160    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6355   -0.1975    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8086    1.2273   -0.3585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1067    1.6139   -0.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8906    2.1411    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721    1.7714    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1216    0.3767    0.4289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9875    0.3152    1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8746   -0.0602   -0.2729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6925    0.8268   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350    0.3242   -1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -1.0878   -0.8573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2712   -1.8909   -2.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9256    1.0464    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5804    0.7921    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3802    2.4418    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7238    1.5528   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162    3.5958    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964    2.6463    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1567    3.0922   -0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5580    0.2589    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4191   -0.9278    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -0.7616   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9100   -1.8384    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9354    1.5027    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785    0.6659   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544   -1.5142   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -0.6151    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    0.7655   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647   -0.7154   -2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379    1.0379   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   -0.1219   -2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622   -2.2558   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   -1.8682    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839   -0.2107    1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330   -1.1694    2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338   -2.7734    1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027   -2.9372   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311   -1.4737    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738   -2.4396   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291   -3.3908    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6998   -2.5062   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0579   -0.3649    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1740   -0.8387   -0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5121    1.2694   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2157    1.8529    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0757    3.1891    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0966    2.0517    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8084    2.4585    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766    1.9242   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153    0.4181    2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483   -0.6047    2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183    1.1643    2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093   -0.1223   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500    1.8609   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262    0.8616    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441    1.0766   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459    0.4084   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -2.7574   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622   -1.2524   -2.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -2.3169   -2.4126 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 10  1  0
 28 13  1  0
 25 14  1  0
 23 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  1
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  1
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  6
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  6
 14 55  1  1
 15 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  6
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  6
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
M  END


  Mrv1652309032221412D          

 29 32  0  0  1  0            999 V2000
    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -2.0886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4249   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -2.5011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5683   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -2.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3690   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885   -1.8111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3955   -1.9826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9475   -1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7545   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0094   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8164   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0713   -3.2818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8783   -3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5193   -3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9053   -3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6504   -2.7673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0984   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365   -2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4234   -2.9762    0.0000 C   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  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 13 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0181212

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CCC4(C)[C@H]3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27?,28?/m1/s1

> <INCHI_KEY>
SGNBVLSWZMBQTH-SSKRYHHQSA-N

> <FORMULA>
C28H48O

> <MOLECULAR_WEIGHT>
400.691

> <EXACT_MASS>
400.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.227796870881434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5S,10S,11S,14R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <JCHEM_LOGP>
7.399908127000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
125.16509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5S,10S,11S,14R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      13.059  -3.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.393  -4.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.393  -6.209   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.726  -3.899   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.726  -2.359   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.060  -4.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.394  -3.899   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.728  -4.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.728  -6.209   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.061  -3.899   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.222  -2.367   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.729  -2.047   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.499  -3.381   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.005  -3.701   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.035  -2.556   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.542  -2.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.018  -4.341   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.524  -4.661   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.000  -6.126   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      31.506  -6.446   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      28.969  -7.271   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.463  -6.950   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.987  -5.486   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.957  -6.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.481  -5.166   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.450  -6.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.944  -5.990   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.468  -4.525   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.324  -5.556   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   28                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   17   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   14   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   13   10   29                                             
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₈O

Average Mass

400.6910 Da

Monoisotopic Mass

400.37052 Da

IUPAC Name

(1S,5S,10S,11S,14R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

Traditional Name

(1S,5S,10S,11S,14R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CCC4(C)[C@H]3CCC12C

InChI Identifier

InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27?,28?/m1/s1

InChI Key

SGNBVLSWZMBQTH-SSKRYHHQSA-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

Species Name	Source	Reference
Abies firma	LOTUS Database	35616633
Acanthus ilicifolius	LOTUS Database	35616633
Aconitum septentrionale	LOTUS Database	35616633
Aesculus hippocastanum	LOTUS Database	35616633
Aglaia odorata	LOTUS Database	35616633
Aleurites moluccanus	LOTUS Database	35616633
Aleuritopteris kuhnii	LOTUS Database	35616633
Alitta succinea	LOTUS Database	35616633
Alpinia zerumbet	LOTUS Database	35616633
Alsophila spinulosa	LOTUS Database	35616633
Amaranthus hybridus	LOTUS Database	35616633
Amaranthus hypochondriacus	LOTUS Database	35616633
Amaranthus tricolor	LOTUS Database	35616633
Amsonia elliptica	LOTUS Database	35616633
Anacardium occidentale	LOTUS Database	35616633
Anastatica hierochuntica	LOTUS Database	35616633
Andrographis paniculata	LOTUS Database	35616633
Anoectochilus koshunensis	LOTUS Database	35616633
Apis mellifera	LOTUS Database	35616633
Arabidopsis thaliana	LOTUS Database	35616633
Aristolochia indica	LOTUS Database	35616633
Artemisia keiskeana	LOTUS Database	35616633
Artemisia monosperma	LOTUS Database	35616633
Arundo donax	LOTUS Database	35616633
Asclepias speciosa	LOTUS Database	35616633
Avena sativa	LOTUS Database	35616633
Azolla nilotica	LOTUS Database	35616633
Baccharoides anthelmintica	LOTUS Database	35616633
Bauhinia forficata	LOTUS Database	35616633
Beta vulgaris	LOTUS Database	35616633
Boerhavia diffusa	LOTUS Database	35616633
Bombyx mori	LOTUS Database	35616633
Bridelia ovata	LOTUS Database	35616633
Bruguiera gymnorhiza	LOTUS Database	35616633
Cacalia auriculata	LOTUS Database	35616633
Canavalia ensiformis	LOTUS Database	35616633
Cannabis sativa	LOTUS Database	35616633
Carthamus tinctorius	LOTUS Database	35616633
Catharanthus roseus	LOTUS Database	35616633
Cedrela odorata	LOTUS Database	35616633
Centaurea iberica	LOTUS Database	35616633
Centaurium quadrifolium	LOTUS Database	35616633
Cheiropleuria bicuspis	LOTUS Database	35616633
Choisya ternata	LOTUS Database	35616633
Cichorium intybus	LOTUS Database	35616633
Citrullus lanatus	LOTUS Database	35616633
Citrus karna	LOTUS Database	35616633
Citrus reticulata	LOTUS Database	35616633
Coix lacryma-jobi	LOTUS Database	35616633
Convolvulus arvensis	LOTUS Database	35616633
Corylus avellana	LOTUS Database	35616633
Costus spiralis	LOTUS Database	35616633
Costus tonkinensis	LOTUS Database	35616633
Croton urucurana	LOTUS Database	35616633
Cucurbita maxima	LOTUS Database	35616633
Cuscuta campestris	LOTUS Database	35616633
Cyanthillium cinereum	LOTUS Database	35616633
Cymbopogon parkeri	LOTUS Database	35616633
Cynara humilis	LOTUS Database	35616633
Dalbergia monetaria	LOTUS Database	35616633
Dictyota dichotoma	LOTUS Database	35616633
Dioscorea communis	LOTUS Database	35616633
Dioscorea floribunda	LOTUS Database	35616633
Dioscorea polystachya	LOTUS Database	35616633
Diplopterygium glaucum	LOTUS Database	35616633
Dracaena cinnabari	LOTUS Database	35616633
Dryopteris crassirhizoma	LOTUS Database	35616633
Duttaphrynus melanostictus	LOTUS Database	35616633
Eleocharis sellowiana	LOTUS Database	35616633
Eleutherococcus trichodon	LOTUS Database	35616633
Ellisella paraplexauroides	LOTUS Database	35616633
Ephedra equisetina	LOTUS Database	35616633
Equisetum arvense	LOTUS Database	35616633
Ervatamia coronaria	LOTUS Database	35616633
Eryngium foetidum	LOTUS Database	35616633
Euonymus japonicus	LOTUS Database	35616633
Eupatorium cannabinum	LOTUS Database	35616633
Euphorbia characias	LOTUS Database	35616633
Euphorbia lathyris	LOTUS Database	35616633
Euphorbia pseudocactus	LOTUS Database	35616633
Euphorbia tirucalli	LOTUS Database	35616633
Fagonia cretica	LOTUS Database	35616633
Festuca argentina	LOTUS Database	35616633
Ficus pumila	LOTUS Database	35616633
Frullania falciloba	LOTUS Database	35616633
Fumaria indica	LOTUS Database	35616633
Gentiana lutea	LOTUS Database	35616633
Glycine max	LOTUS Database	35616633
Grewia bicolor Juss.	LOTUS Database	35616633
Haplophyllum bucharicum	LOTUS Database	35616633
Harrisonia abyssinica	LOTUS Database	35616633
Helianthus annuus	LOTUS Database	35616633
Heptapleurum rhododendrifolium	LOTUS Database	35616633
Hibiscus cannabinus	LOTUS Database	35616633
Hippophae rhamnoides	LOTUS Database	35616633
Hoslundia opposita	LOTUS Database	35616633
Hydrodictyon reticulatum	LOTUS Database	35616633
Ipomoea batatas	LOTUS Database	35616633
Iris pallida	LOTUS Database	35616633
Isodon umbrosus	LOTUS Database	35616633
Jacobaea arnautorum	LOTUS Database	35616633
Kalanchoe pinnata	LOTUS Database	35616633
Khaya senegalensis	LOTUS Database	35616633
Lantana camara	LOTUS Database	35616633
Larix gmelini	LOTUS Database	35616633
Larix sibirica	LOTUS Database	35616633
Laserpitium siler	LOTUS Database	35616633
Lepidium meyenii	LOTUS Database	35616633
Lepidozia reptans	LOTUS Database	35616633
Leucas aspera	LOTUS Database	35616633
Lobatiriccardia lobata	LOTUS Database	35616633
Mangifera indica	LOTUS Database	35616633
Mannia fragrans	LOTUS Database	35616633
Marchantia polymorpha	LOTUS Database	35616633
Markhamia zanzibarica	LOTUS Database	35616633
Melicope latifolia	LOTUS Database	35616633
Melicope semecarpifolia	LOTUS Database	35616633
Monteverdia ilicifolia	LOTUS Database	35616633
Musa paradisiaca	LOTUS Database	35616633
Nauclea diderrichii	LOTUS Database	35616633
Nicotiana tabacum	LOTUS Database	35616633
Nigella sativa	LOTUS Database	35616633
Nothoscordum montevidense	LOTUS Database	35616633
Olea europaea	LOTUS Database	35616633
Oleandra wallichii	LOTUS Database	35616633
Onopordum nervosum	LOTUS Database	35616633
Ophiocordyceps sinensis	LOTUS Database	35616633
Ornithopus sativus	LOTUS Database	35616633
Oryza coarctata	LOTUS Database	35616633
Oxyceros horridus	LOTUS Database	35616633
Padina gymnospora	LOTUS Database	35616633
Paeonia emodi	LOTUS Database	35616633
Paeonia suffruticosa	LOTUS Database	35616633
Panax quinquefolius	LOTUS Database	35616633
Panicum miliaceum	LOTUS Database	35616633
Papaver rhoeas	LOTUS Database	35616633
Peperomia pellucida	LOTUS Database	35616633
Periploca nigrescens	LOTUS Database	35616633
Petrosia weinbergi	LOTUS Database	35616633
Phoenix dactylifera	LOTUS Database	35616633
Phyllanthus flexuosus	LOTUS Database	35616633
Phyllanthus sellowianus	LOTUS Database	35616633
Physalis peruviana	LOTUS Database	35616633
Picea jezoensis	LOTUS Database	35616633
Picea obovata	LOTUS Database	35616633
Pinus armandii	LOTUS Database	35616633
Pinus sibirica	LOTUS Database	35616633
Piper guineense	LOTUS Database	35616633
Pleopeltis polypodioides	LOTUS Database	35616633
Pleurozia gigantea	LOTUS Database	35616633
Plumbago indica	LOTUS Database	35616633
Polypodium formosanum	LOTUS Database	35616633
Portulaca oleracea	LOTUS Database	35616633
Potentilla fruticosa	LOTUS Database	35616633
Prunus africana	LOTUS Database	35616633
Psophocarpus tetragonolobus	LOTUS Database	35616633
Quercus rotundifolia	LOTUS Database	35616633
Radula kojana	LOTUS Database	35616633
Rheum rhabarbarum	LOTUS Database	35616633
Rhizophora apiculata	LOTUS Database	35616633
Rhodobryum roseum	LOTUS Database	35616633
Rubus crataegifolius	LOTUS Database	35616633
Ruppia maritima	LOTUS Database	35616633
Ruscus aculeatus	LOTUS Database	35616633
Salsola collina	LOTUS Database	35616633
Salvia fruticosa	LOTUS Database	35616633
Sanicula epipactis	LOTUS Database	35616633
Sansevieria ehrenbergii	LOTUS Database	35616633
Sarcophyton crassocaule	LOTUS Database	35616633
Saussurea controversa	LOTUS Database	35616633
Schizonepeta tenuifolia	LOTUS Database	35616633
Scorzonera hispanica	LOTUS Database	35616633
Senecio jacobaea	LOTUS Database	35616633
Senna petersiana	LOTUS Database	35616633
Senna singueana	LOTUS Database	35616633
Sesamum indicum	LOTUS Database	35616633
Setaria italica	LOTUS Database	35616633
Sideritis lotsyi	LOTUS Database	35616633
Sideritis taurica	LOTUS Database	35616633
Solanum aethiopicum	LOTUS Database	35616633
Solanum argentinum	LOTUS Database	35616633
Solanum aviculare	LOTUS Database	35616633
Solanum mammosum	LOTUS Database	35616633
Solanum melongena	LOTUS Database	35616633
Solanum nigrum	LOTUS Database	35616633
Solanum torvum	LOTUS Database	35616633
Sorghum bicolor	LOTUS Database	35616633
Spiraea formosana	LOTUS Database	35616633
Stauntonia hexaphylla	LOTUS Database	35616633
Suaeda aegyptiaca	LOTUS Database	35616633
Symphoricarpos albus	LOTUS Database	35616633
Symphyotrichum subulatum	LOTUS Database	35616633
Symphytum officinale	LOTUS Database	35616633
Tabernaemontana catharinensis	LOTUS Database	35616633
Tabernaemontana pachysiphon	LOTUS Database	35616633
Tanacetum vulgare	LOTUS Database	35616633
Tetragonia tetragonioides	LOTUS Database	35616633
Thomandersia laurifolia	LOTUS Database	35616633
Thujopsis dolabrata	LOTUS Database	35616633
Tillandsia brachycaulos	LOTUS Database	35616633
Tillandsia fasciculata	LOTUS Database	35616633
Tillandsia streptocarpa	LOTUS Database	35616633
Toona ciliata	LOTUS Database	35616633
Tornabea scutellifera	LOTUS Database	35616633
Tribulus terrestris	LOTUS Database	35616633
Tsuga chinensis	LOTUS Database	35616633
Typha latifolia	LOTUS Database	35616633
Urtica dioica	LOTUS Database	35616633
Vanilla planifolia Jacks.	LOTUS Database	35616633
Vellozia declinans	LOTUS Database	35616633
Vigna angularis	LOTUS Database	35616633
Volkameria inermis	LOTUS Database	35616633
Wettsteinia inversa	LOTUS Database	35616633
Yucca gloriosa	LOTUS Database	35616633
Zanthoxylum wutaiense	LOTUS Database	35616633
Zea mays	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-5-steroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	7.4	ChemAxon
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	125.17 m³·mol⁻¹	ChemAxon
Polarizability	52.23 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

C00003647

Chemspider ID

24606992

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134766514

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3as,3bs,7s,9bs)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol (NP0181212)

MOL for NP0181212 ((1r,3as,3bs,7s,9bs)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)

3D MOL for NP0181212 ((1r,3as,3bs,7s,9bs)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)

3D SDF for NP0181212 ((1r,3as,3bs,7s,9bs)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)

3D-SDF for NP0181212 ((1r,3as,3bs,7s,9bs)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)

PDB for NP0181212 ((1r,3as,3bs,7s,9bs)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)

3D PDB for NP0181212 ((1r,3as,3bs,7s,9bs)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)

SMILES for NP0181212 ((1r,3as,3bs,7s,9bs)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)

INCHI for NP0181212 ((1r,3as,3bs,7s,9bs)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)

Structure for NP0181212 ((1r,3as,3bs,7s,9bs)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)

3D Structure for NP0181212 ((1r,3as,3bs,7s,9bs)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)