NP-MRD: Showing NP-Card for {1-[(1r,3as,3bs,9ar,9br,11as)-7-methoxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl}dimethylamine (NP0192688)

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Record Information

Version

2.0

Created at

2022-09-04 09:57:48 UTC

Updated at

2022-09-04 09:57:48 UTC

NP-MRD ID

NP0192688

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{1-[(1r,3as,3bs,9ar,9br,11as)-7-methoxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl}dimethylamine

Description

Pachyaximine A belongs to the class of organic compounds known as azasteroids and derivatives. These are steroid derivatives in which one carbon atom in the steroidal skeleton has been substituted with a nitrogen atom. {1-[(1r,3as,3bs,9ar,9br,11as)-7-methoxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl}dimethylamine is found in Sarcococca saligna. Based on a literature review very few articles have been published on Pachyaximine A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042211572D          

 26 29  0  0  1  0            999 V2000
    0.9533    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9503   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.4847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8261   -0.6299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4774   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -1.3791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4373   -2.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2545   -1.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1264   -2.7946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6327   -3.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3091   -2.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -1.4059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4662   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5776   -0.0491    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 11 25  1  0  0  0  0
  6 25  1  0  0  0  0
  8 26  1  0  0  0  0
  3 26  1  0  0  0  0
M  END

     RDKit          3D

 67 70  0  0  0  0  0  0  0  0999 V2000
   -6.0111    2.5617    1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6820    1.2230    1.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4290    1.0013    0.7316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4618    0.3818    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745   -1.0238    1.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808   -1.3223    0.0282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2232   -2.6860   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510   -0.3586   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232    0.0822   -1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958   -0.3686   -2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060   -0.9104   -1.3573 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4760    0.1231   -0.9298 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1256    0.9701   -1.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232    1.6034   -1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595    0.3134   -0.3939 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6100    0.5935    0.7739 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3371   -0.6304    1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313    1.5753    0.4093 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338    1.1503   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3800    1.9487    1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -0.6442   -0.3284 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9970   -1.8895   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439   -1.0860    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469   -1.1258    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -1.4781   -0.1203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6016    0.0929   -0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0213    2.8348    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9825    2.8209    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2445    3.2130    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467    1.9580    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230    0.3426    2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702    1.1017    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4086   -1.3511    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196   -1.6230    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024   -2.8967    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568   -2.6963   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972   -3.5082   -0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189    0.8025   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970    0.5491   -2.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -1.0394   -3.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024   -1.7080   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185    0.7526   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554    0.4452   -2.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432    1.8501   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818    2.1133   -1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317    2.2262   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940   -0.0330   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009    1.0330    1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202   -0.3371    1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8165   -1.2260    0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242   -1.2718    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6113    1.3693   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3545    1.7933   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5038    0.1102   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601    1.5855    2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4397    1.6047    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178    3.0579    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656   -2.1381   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779   -1.6903   -2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -2.7774   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066   -2.0730    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016   -0.4138    1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285   -0.1690    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -1.9190    1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259   -2.6035   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578    0.5753   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2544   -0.7612   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  6 25  1  0
 25 24  1  0
 24 23  1  0
 23 21  1  0
 21 22  1  6
 21 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  2  0
  8 26  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 26  3  1  0
  8  6  1  0
 11 25  1  0
 12 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  6
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
 25 65  1  6
 24 63  1  0
 24 64  1  0
 23 61  1  0
 23 62  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 15 47  1  6
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 13 43  1  0
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 12 42  1  1
 11 41  1  6
 10 39  1  0
 10 40  1  0
  9 38  1  0
 26 66  1  0
 26 67  1  0
 16 48  1  1
 17 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
M  END


  Mrv1652309042211572D          

 26 29  0  0  1  0            999 V2000
    0.9533    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9503   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.4847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8261   -0.6299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4774   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -1.3791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4373   -2.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2545   -1.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1264   -2.7946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6327   -3.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3091   -2.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -1.4059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4662   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5776   -0.0491    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 11 25  1  0  0  0  0
  6 25  1  0  0  0  0
  8 26  1  0  0  0  0
  3 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0192688

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H](CC[C@H]4[C@@H]3CC=C2C1)C(C)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H41NO/c1-16(25(4)5)20-9-10-21-19-8-7-17-15-18(26-6)11-13-23(17,2)22(19)12-14-24(20,21)3/h7,16,18-22H,8-15H2,1-6H3/t16?,18?,19-,20-,21-,22+,23-,24+/m0/s1

> <INCHI_KEY>
ZTNBSFMIFOLVCM-VJDCMFNFSA-N

> <FORMULA>
C24H41NO

> <MOLECULAR_WEIGHT>
359.598

> <EXACT_MASS>
359.318814944

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
43.19592482129309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
4.725730688999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.30029693084762

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
111.26279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       1.780   0.451   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.303  -0.998   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.819  -1.269   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.342  -2.717   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.858  -2.988   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.851  -1.811   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.374  -3.259   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.327  -0.363   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.320   0.815   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.836   0.544   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.359  -0.905   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.875  -1.176   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.091  -0.231   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.366  -1.095   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.938  -2.574   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.883  -3.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.408  -3.579   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      13.303  -5.217   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      14.248  -6.432   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.777  -5.427   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.399  -2.624   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.070  -4.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.406  -3.802   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.890  -3.531   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.367  -2.082   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.811  -0.092   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   25                                             
CONECT    7    6                                                            
CONECT    8    6    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   25                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   15   12   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   11    6                                                  
CONECT   26    8    3                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₄₁NO

Average Mass

359.5980 Da

Monoisotopic Mass

359.31881 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H](CC[C@H]4[C@@H]3CC=C2C1)C(C)N(C)C

InChI Identifier

InChI=1S/C24H41NO/c1-16(25(4)5)20-9-10-21-19-8-7-17-15-18(26-6)11-13-23(17,2)22(19)12-14-24(20,21)3/h7,16,18-22H,8-15H2,1-6H3/t16?,18?,19-,20-,21-,22+,23-,24+/m0/s1

InChI Key

ZTNBSFMIFOLVCM-VJDCMFNFSA-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
Sarcococca saligna	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azasteroids and derivatives. These are steroid derivatives in which one carbon atom in the steroidal skeleton has been substituted with a nitrogen atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Azasteroids and derivatives

Direct Parent

Azasteroids and derivatives

Alternative Parents

Substituents

22-azasteroid
Pregnane-skeleton
Steroidal alkaloid
Pregnane-type alkaloid
Delta-5-steroid
Azasteroid
Alkaloid or derivatives
Tertiary aliphatic amine
Tertiary amine
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
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	4.73	ChemAxon
pKa (Strongest Basic)	10.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.47 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	111.26 m³·mol⁻¹	ChemAxon
Polarizability	43.2 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00028789

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

129316538

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {1-[(1r,3as,3bs,9ar,9br,11as)-7-methoxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl}dimethylamine (NP0192688)

MOL for NP0192688 ({1-[(1r,3as,3bs,9ar,9br,11as)-7-methoxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl}dimethylamine)

3D MOL for NP0192688 ({1-[(1r,3as,3bs,9ar,9br,11as)-7-methoxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl}dimethylamine)

3D SDF for NP0192688 ({1-[(1r,3as,3bs,9ar,9br,11as)-7-methoxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl}dimethylamine)

3D-SDF for NP0192688 ({1-[(1r,3as,3bs,9ar,9br,11as)-7-methoxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl}dimethylamine)

PDB for NP0192688 ({1-[(1r,3as,3bs,9ar,9br,11as)-7-methoxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl}dimethylamine)

3D PDB for NP0192688 ({1-[(1r,3as,3bs,9ar,9br,11as)-7-methoxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl}dimethylamine)

SMILES for NP0192688 ({1-[(1r,3as,3bs,9ar,9br,11as)-7-methoxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl}dimethylamine)

INCHI for NP0192688 ({1-[(1r,3as,3bs,9ar,9br,11as)-7-methoxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl}dimethylamine)

Structure for NP0192688 ({1-[(1r,3as,3bs,9ar,9br,11as)-7-methoxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl}dimethylamine)

3D Structure for NP0192688 ({1-[(1r,3as,3bs,9ar,9br,11as)-7-methoxy-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl}dimethylamine)