NP-MRD: Showing NP-Card for (2r,3ar,6s,8r,9ar,10as)-7'-[(2r)-3,3-dimethyloxirane-2-carbonyl]-2',10a-dihydroxy-1,1,6-trimethyl-3a-(methylamino)-3,4,6,7,8,9,9a,10-octahydrospiro[cyclopenta[b]quinolizine-2,3'-indol]-8-yl (2s)-2-(dimethylamino)-3-methylbutanoate (NP0330049)

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Record Information

Version

2.0

Created at

2022-09-12 15:02:37 UTC

Updated at

2022-09-12 15:02:37 UTC

NP-MRD ID

NP0330049

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3ar,6s,8r,9ar,10as)-7'-[(2r)-3,3-dimethyloxirane-2-carbonyl]-2',10a-dihydroxy-1,1,6-trimethyl-3a-(methylamino)-3,4,6,7,8,9,9a,10-octahydrospiro[cyclopenta[b]quinolizine-2,3'-indol]-8-yl (2s)-2-(dimethylamino)-3-methylbutanoate

Description

(2R,3aR,6S,8R,9aR,10aS)-7'-[(2R)-3,3-dimethyloxirane-2-carbonyl]-2',10a-dihydroxy-1,1,6-trimethyl-3a-(methylamino)-3,3a,4,6,7,8,9,9a,10,10a-decahydro-1H-spiro[cyclopenta[b]quinolizine-2,3'-indole]-8-yl (2S)-2-(dimethylamino)-3-methylbutanoate belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom. (2r,3ar,6s,8r,9ar,10as)-7'-[(2r)-3,3-dimethyloxirane-2-carbonyl]-2',10a-dihydroxy-1,1,6-trimethyl-3a-(methylamino)-3,4,6,7,8,9,9a,10-octahydrospiro[cyclopenta[b]quinolizine-2,3'-indol]-8-yl (2s)-2-(dimethylamino)-3-methylbutanoate is found in Penicillium citrinum. Based on a literature review very few articles have been published on (2R,3aR,6S,8R,9aR,10aS)-7'-[(2R)-3,3-dimethyloxirane-2-carbonyl]-2',10a-dihydroxy-1,1,6-trimethyl-3a-(methylamino)-3,3a,4,6,7,8,9,9a,10,10a-decahydro-1H-spiro[cyclopenta[b]quinolizine-2,3'-indole]-8-yl (2S)-2-(dimethylamino)-3-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122217022D          

 45 50  0  0  1  0            999 V2000
    3.4310    1.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.0209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2106    0.2513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7926    0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900    0.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721    1.2089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9568    2.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9694    0.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847    0.2007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9821   -0.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5642    0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3489    1.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3615    0.3619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9436    0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7409    0.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7283    1.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5768   -0.4345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3742   -0.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8053   -0.1722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2232   -0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7595   -0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6673   -0.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8541    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0214    0.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504    0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  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  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 13 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  5  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
  3 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 37 35  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 33 45  1  0  0  0  0
 28 45  1  0  0  0  0
M  END

     RDKit          3D

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    1.1844   -2.8853   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 85  1  0
 29 86  1  0
 31 87  1  0
 42 95  1  0
 43 96  1  0
 44 97  1  0
 37 88  1  1
 40 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 41 94  1  0
 26 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 27 84  1  0
 24 78  1  0
 22 76  1  0
 22 77  1  0
 21 75  1  1
 20 73  1  0
 20 74  1  0
  9 58  1  6
  8 56  1  0
  8 57  1  0
  6 52  1  6
  7 53  1  0
  7 54  1  0
  7 55  1  0
  4 50  1  0
  4 51  1  0
 13 59  1  6
 14 60  1  0
 15 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 16 66  1  0
 18 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 19 71  1  0
 19 72  1  0
M  END


  Mrv1652309122217022D          

 45 50  0  0  1  0            999 V2000
    3.4310    1.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.0209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2106    0.2513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7926    0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5900    0.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721    1.2089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9568    2.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9694    0.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847    0.2007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9821   -0.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5642    0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3489    1.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3615    0.3619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9436    0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7409    0.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7283    1.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5768   -0.4345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3742   -0.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9948   -1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6027   -0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8053   -0.1722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2232   -0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4259   -0.5451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5568   -1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529   -1.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556   -1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -0.4782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3866    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987   -1.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140   -2.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748   -1.2077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595   -0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673   -0.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223   -1.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032   -0.1163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2270   -0.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185    1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214    0.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054    0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4504    0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  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  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 13 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  5  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
  3 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 37 35  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 33 45  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330049

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN[C@@]12C[C@]3(C(O)=NC4=C(C=CC=C34)C(=O)[C@@H]3OC3(C)C)C(C)(C)[C@@]1(O)C[C@H]1C[C@@H](C[C@H](C)N1C2)OC(=O)[C@H](C(C)C)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H52N4O6/c1-19(2)26(38(9)10)29(41)44-22-14-20(3)39-18-33(36-8)17-34(32(6,7)35(33,43)16-21(39)15-22)24-13-11-12-23(25(24)37-30(34)42)27(40)28-31(4,5)45-28/h11-13,19-22,26,28,36,43H,14-18H2,1-10H3,(H,37,42)/t20-,21+,22+,26-,28-,33+,34-,35-/m0/s1

> <INCHI_KEY>
BERMVHWKOOMCMF-IKVOYCKOSA-N

> <FORMULA>
C35H52N4O6

> <MOLECULAR_WEIGHT>
624.823

> <EXACT_MASS>
624.38868541

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
70.06774719948706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3aR,6S,8R,9aR,10aS)-7'-[(2R)-3,3-dimethyloxirane-2-carbonyl]-2',10a-dihydroxy-1,1,6-trimethyl-3a-(methylamino)-3,3a,4,6,7,8,9,9a,10,10a-decahydro-1H-spiro[cyclopenta[b]quinolizine-2,3'-indole]-8-yl (2S)-2-(dimethylamino)-3-methylbutanoate

> <JCHEM_LOGP>
0.8224989826221973

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.611484955023666

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.197085401399411

> <JCHEM_PKA_STRONGEST_BASIC>
9.622524504875631

> <JCHEM_POLAR_SURFACE_AREA>
127.23000000000002

> <JCHEM_REFRACTIVITY>
173.41559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3aR,6S,8R,9aR,10aS)-7'-[(2R)-3,3-dimethyloxirane-2-carbonyl]-2',10a-dihydroxy-1,1,6-trimethyl-3a-(methylamino)-3,4,6,7,8,9,9a,10-octahydrospiro[cyclopenta[b]quinolizine-2,3'-indole]-8-yl (2S)-2-(dimethylamino)-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       6.404   3.105   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       5.438   1.906   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.993   0.469   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.080   1.561   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.568   1.165   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       9.655   2.257   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.253   3.743   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.143   1.861   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.545   0.375   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.033  -0.021   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.120   1.071   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.718   2.557   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      15.608   0.676   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.695   1.767   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.183   1.372   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.293   3.254   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      16.010  -0.811   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      17.498  -1.206   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.924  -1.902   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.458  -0.717   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.970  -0.321   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.883  -1.413   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.395  -1.017   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.639  -2.538   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.105  -1.859   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.019  -2.950   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.077  -3.054   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.906  -0.893   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.455   0.546   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.358  -2.332   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.760  -3.818   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       1.820  -2.254   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       1.418  -0.768   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.044  -0.072   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.246  -0.913   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.162  -2.451   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.619  -0.217   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.157  -0.301   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.461   1.073   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.412   2.284   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.648   2.380   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.040   1.466   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.250   2.308   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.623   1.612   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.707   0.074   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23   29                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    9   21                                                       
CONECT   21   20    5   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22    3   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29   30   45                                             
CONECT   29   28    3                                                       
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   45                                                  
CONECT   34   33   35   42                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37   39                                                       
CONECT   39   38   37   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   34   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   33   28                                                  
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
(2R,3AR,6S,8R,9ar,10as)-7'-[(2R)-3,3-dimethyloxirane-2-carbonyl]-2',10a-dihydroxy-1,1,6-trimethyl-3a-(methylamino)-3,3a,4,6,7,8,9,9a,10,10a-decahydro-1H-spiro[cyclopenta[b]quinolizine-2,3'-indole]-8-yl (2S)-2-(dimethylamino)-3-methylbutanoic acid	Generator

Chemical Formula

C₃₅H₅₂N₄O₆

Average Mass

624.8230 Da

Monoisotopic Mass

624.38869 Da

IUPAC Name

Traditional Name

(2R,3aR,6S,8R,9aR,10aS)-7'-[(2R)-3,3-dimethyloxirane-2-carbonyl]-2',10a-dihydroxy-1,1,6-trimethyl-3a-(methylamino)-3,4,6,7,8,9,9a,10-octahydrospiro[cyclopenta[b]quinolizine-2,3'-indole]-8-yl (2S)-2-(dimethylamino)-3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CN[C@@]12C[C@]3(C(O)=NC4=C(C=CC=C34)C(=O)[C@@H]3OC3(C)C)C(C)(C)[C@@]1(O)C[C@H]1C[C@@H](C[C@H](C)N1C2)OC(=O)[C@H](C(C)C)N(C)C

InChI Identifier

InChI=1S/C35H52N4O6/c1-19(2)26(38(9)10)29(41)44-22-14-20(3)39-18-33(36-8)17-34(32(6,7)35(33,43)16-21(39)15-22)24-13-11-12-23(25(24)37-30(34)42)27(40)28-31(4,5)45-28/h11-13,19-22,26,28,36,43H,14-18H2,1-10H3,(H,37,42)/t20-,21+,22+,26-,28-,33+,34-,35-/m0/s1

InChI Key

BERMVHWKOOMCMF-IKVOYCKOSA-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
Penicillium citrinum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Delta amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
Delta amino acid or derivatives
Valine or derivatives
Alpha-amino acid or derivatives
Quinolizine
Quinolizidine
Indole or derivatives
Dihydroindole
Aryl ketone
Aryl alkyl ketone
Fatty acid ester
3-aminopiperidine
Aralkylamine
Oxirane carboxylic acid or derivatives
Piperidine
Benzenoid
Fatty acyl
Cyclic alcohol
Vinylogous amide
Tertiary alcohol
Tertiary amine
Tertiary aliphatic amine
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
1,2-aminoalcohol
Ketone
Lactam
Secondary amine
Organoheterocyclic compound
Dialkyl ether
Secondary aliphatic amine
Oxirane
Ether
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organonitrogen compound
Organooxygen compound
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Amine
Organopnictogen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	0.82	ChemAxon
pKa (Strongest Acidic)	4.2	ChemAxon
pKa (Strongest Basic)	9.62	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	127.23 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	173.42 m³·mol⁻¹	ChemAxon
Polarizability	70.07 Å³	ChemAxon
Number of Rings	6	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

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

72205001

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3ar,6s,8r,9ar,10as)-7'-[(2r)-3,3-dimethyloxirane-2-carbonyl]-2',10a-dihydroxy-1,1,6-trimethyl-3a-(methylamino)-3,4,6,7,8,9,9a,10-octahydrospiro[cyclopenta[b]quinolizine-2,3'-indol]-8-yl (2s)-2-(dimethylamino)-3-methylbutanoate (NP0330049)

MOL for NP0330049 ((2r,3ar,6s,8r,9ar,10as)-7'-[(2r)-3,3-dimethyloxirane-2-carbonyl]-2',10a-dihydroxy-1,1,6-trimethyl-3a-(methylamino)-3,4,6,7,8,9,9a,10-octahydrospiro[cyclopenta[b]quinolizine-2,3'-indol]-8-yl (2s)-2-(dimethylamino)-3-methylbutanoate)

3D MOL for NP0330049 ((2r,3ar,6s,8r,9ar,10as)-7'-[(2r)-3,3-dimethyloxirane-2-carbonyl]-2',10a-dihydroxy-1,1,6-trimethyl-3a-(methylamino)-3,4,6,7,8,9,9a,10-octahydrospiro[cyclopenta[b]quinolizine-2,3'-indol]-8-yl (2s)-2-(dimethylamino)-3-methylbutanoate)

3D SDF for NP0330049 ((2r,3ar,6s,8r,9ar,10as)-7'-[(2r)-3,3-dimethyloxirane-2-carbonyl]-2',10a-dihydroxy-1,1,6-trimethyl-3a-(methylamino)-3,4,6,7,8,9,9a,10-octahydrospiro[cyclopenta[b]quinolizine-2,3'-indol]-8-yl (2s)-2-(dimethylamino)-3-methylbutanoate)

3D-SDF for NP0330049 ((2r,3ar,6s,8r,9ar,10as)-7'-[(2r)-3,3-dimethyloxirane-2-carbonyl]-2',10a-dihydroxy-1,1,6-trimethyl-3a-(methylamino)-3,4,6,7,8,9,9a,10-octahydrospiro[cyclopenta[b]quinolizine-2,3'-indol]-8-yl (2s)-2-(dimethylamino)-3-methylbutanoate)

PDB for NP0330049 ((2r,3ar,6s,8r,9ar,10as)-7'-[(2r)-3,3-dimethyloxirane-2-carbonyl]-2',10a-dihydroxy-1,1,6-trimethyl-3a-(methylamino)-3,4,6,7,8,9,9a,10-octahydrospiro[cyclopenta[b]quinolizine-2,3'-indol]-8-yl (2s)-2-(dimethylamino)-3-methylbutanoate)

3D PDB for NP0330049 ((2r,3ar,6s,8r,9ar,10as)-7'-[(2r)-3,3-dimethyloxirane-2-carbonyl]-2',10a-dihydroxy-1,1,6-trimethyl-3a-(methylamino)-3,4,6,7,8,9,9a,10-octahydrospiro[cyclopenta[b]quinolizine-2,3'-indol]-8-yl (2s)-2-(dimethylamino)-3-methylbutanoate)

SMILES for NP0330049 ((2r,3ar,6s,8r,9ar,10as)-7'-[(2r)-3,3-dimethyloxirane-2-carbonyl]-2',10a-dihydroxy-1,1,6-trimethyl-3a-(methylamino)-3,4,6,7,8,9,9a,10-octahydrospiro[cyclopenta[b]quinolizine-2,3'-indol]-8-yl (2s)-2-(dimethylamino)-3-methylbutanoate)

INCHI for NP0330049 ((2r,3ar,6s,8r,9ar,10as)-7'-[(2r)-3,3-dimethyloxirane-2-carbonyl]-2',10a-dihydroxy-1,1,6-trimethyl-3a-(methylamino)-3,4,6,7,8,9,9a,10-octahydrospiro[cyclopenta[b]quinolizine-2,3'-indol]-8-yl (2s)-2-(dimethylamino)-3-methylbutanoate)

Structure for NP0330049 ((2r,3ar,6s,8r,9ar,10as)-7'-[(2r)-3,3-dimethyloxirane-2-carbonyl]-2',10a-dihydroxy-1,1,6-trimethyl-3a-(methylamino)-3,4,6,7,8,9,9a,10-octahydrospiro[cyclopenta[b]quinolizine-2,3'-indol]-8-yl (2s)-2-(dimethylamino)-3-methylbutanoate)

3D Structure for NP0330049 ((2r,3ar,6s,8r,9ar,10as)-7'-[(2r)-3,3-dimethyloxirane-2-carbonyl]-2',10a-dihydroxy-1,1,6-trimethyl-3a-(methylamino)-3,4,6,7,8,9,9a,10-octahydrospiro[cyclopenta[b]quinolizine-2,3'-indol]-8-yl (2s)-2-(dimethylamino)-3-methylbutanoate)