NP-MRD: Showing NP-Card for 7'-(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 2-(dimethylamino)-3-methylbutanoate (NP0282128)

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Record Information

Version

2.0

Created at

2022-09-09 08:50:42 UTC

Updated at

2022-09-09 08:50:43 UTC

NP-MRD ID

NP0282128

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7'-(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 2-(dimethylamino)-3-methylbutanoate

Description

7'-(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 2-(dimethylamino)-3-methylbutanoate belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. 7'-(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 2-(dimethylamino)-3-methylbutanoate is found in Penicillium citrinum. 7'-(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 2-(dimethylamino)-3-methylbutanoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191518422D          

 45 50  0  0  0  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  0  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  0  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  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  0  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  0  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
    3.2556   -1.6359    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
    2.0927   -0.4782    0.0000 C   0  0  0  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
   -0.0214    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
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   -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  0  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
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    7.1974   -0.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6153   -1.3921    0.0000 O   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
    8.2101   -1.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0074   -2.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6280   -2.4002    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
    8.3615    0.3619    0.0000 C   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
  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  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 18 28  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  9 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
    0.7551   -3.5188    1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1753   -1.9990   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6928   -1.6139   -1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8201   -0.1456   -1.4212 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.9746    0.6376    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8398    0.8385   -1.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697    1.9317    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5467   -0.3908    1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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  1
 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


  Mrv1533004191518422D          

 45 50  0  0  0  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  0  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  0  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  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  0  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  0  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
    3.2556   -1.6359    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
    2.0927   -0.4782    0.0000 C   0  0  0  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
   -0.0214    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
   -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  0  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
    6.9821   -0.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1974   -0.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6153   -1.3921    0.0000 O   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
    8.2101   -1.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0074   -2.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6280   -2.4002    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
    8.3615    0.3619    0.0000 C   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
  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  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 18 28  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  9 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282128

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC12CC3(C(=O)NC4=C(C=CC=C34)C(=O)C3OC3(C)C)C(C)(C)C1(O)CC1CC(CC(C)N1C2)OC(=O)C(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)

> <INCHI_KEY>
BERMVHWKOOMCMF-UHFFFAOYSA-N

> <FORMULA>
C35H52N4O6

> <MOLECULAR_WEIGHT>
624.823

> <EXACT_MASS>
624.38868541

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
70.55228348290694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7'-(3,3-dimethyloxirane-2-carbonyl)-10a-hydroxy-1,1,6-trimethyl-3a-(methylamino)-2'-oxo-1',2',3,3a,4,6,7,8,9,9a,10,10a-dodecahydro-1H-spiro[cyclopenta[b]quinolizine-2,3'-indole]-8-yl 2-(dimethylamino)-3-methylbutanoate

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.3125231426666666

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.619842167277067

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.056950838019652

> <JCHEM_PKA_STRONGEST_BASIC>
9.37104671879859

> <JCHEM_POLAR_SURFACE_AREA>
123.74

> <JCHEM_REFRACTIVITY>
172.6605

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7'-(3,3-dimethyloxirane-2-carbonyl)-10a-hydroxy-1,1,6-trimethyl-3a-(methylamino)-2'-oxo-3,4,6,7,8,9,9a,10-octahydro-1'H-spiro[cyclopenta[b]quinolizine-2,3'-indole]-8-yl 2-(dimethylamino)-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         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  C   UNK     0      10.458  -0.717   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.970  -0.321   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.883  -1.413   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.395  -1.017   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.639  -2.538   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.105  -1.859   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.077  -3.054   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.019  -2.950   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.906  -0.893   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.455   0.546   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.358  -2.332   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.760  -3.818   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       1.820  -2.254   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       1.418  -0.768   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.044  -0.072   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.040   1.466   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.250   2.308   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.623   1.612   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.707   0.074   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.246  -0.913   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.162  -2.451   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.619  -0.217   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.157  -0.301   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.461   1.073   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.412   2.284   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.648   2.380   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.033  -0.021   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.435  -1.507   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.349  -2.599   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.924  -1.902   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.325  -3.389   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.814  -3.784   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.239  -4.480   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      16.010  -0.811   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      15.608   0.676   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.498  -1.206   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13   19                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   36                                                  
CONECT   10    9   11                                                       
CONECT   11   10    5   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    3   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   20   28                                             
CONECT   19   18    3                                                       
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   18   23                                                  
CONECT   29   24   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31   33                                                       
CONECT   33   32   31   34   35                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    9   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   39   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
7'-(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 2-(dimethylamino)-3-methylbutanoic acid	Generator

Chemical Formula

C₃₅H₅₂N₄O₆

Average Mass

624.8230 Da

Monoisotopic Mass

624.38869 Da

IUPAC Name

7'-(3,3-dimethyloxirane-2-carbonyl)-10a-hydroxy-1,1,6-trimethyl-3a-(methylamino)-2'-oxo-1',2',3,3a,4,6,7,8,9,9a,10,10a-dodecahydro-1H-spiro[cyclopenta[b]quinolizine-2,3'-indole]-8-yl 2-(dimethylamino)-3-methylbutanoate

Traditional Name

7'-(3,3-dimethyloxirane-2-carbonyl)-10a-hydroxy-1,1,6-trimethyl-3a-(methylamino)-2'-oxo-3,4,6,7,8,9,9a,10-octahydro-1'H-spiro[cyclopenta[b]quinolizine-2,3'-indole]-8-yl 2-(dimethylamino)-3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CNC12CC3(C(=O)NC4=C(C=CC=C34)C(=O)C3OC3(C)C)C(C)(C)C1(O)CC1CC(CC(C)N1C2)OC(=O)C(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)

InChI Key

BERMVHWKOOMCMF-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Penicillium citrinum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Valine or derivatives
Quinolizidine
Quinolizine
3-alkylindole
Indole or derivatives
Aryl alkyl ketone
Aryl ketone
3-aminopiperidine
Fatty acid ester
Aralkylamine
Oxirane carboxylic acid or derivatives
Piperidine
Fatty acyl
Benzenoid
Cyclic alcohol
Tertiary alcohol
Cyclic carboximidic acid
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
1,2-aminoalcohol
Ketone
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Organoheterocyclic compound
Azacycle
Oxacycle
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Dialkyl ether
Secondary aliphatic amine
Ether
Oxirane
Alcohol
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
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	2.95	ALOGPS
logP	3.31	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.06	ChemAxon
pKa (Strongest Basic)	9.37	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	123.74 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	172.66 m³·mol⁻¹	ChemAxon
Polarizability	70.55 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

72981902

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7'-(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 2-(dimethylamino)-3-methylbutanoate (NP0282128)

MOL for NP0282128 (7'-(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 2-(dimethylamino)-3-methylbutanoate)

3D MOL for NP0282128 (7'-(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 2-(dimethylamino)-3-methylbutanoate)

3D SDF for NP0282128 (7'-(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 2-(dimethylamino)-3-methylbutanoate)

3D-SDF for NP0282128 (7'-(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 2-(dimethylamino)-3-methylbutanoate)

PDB for NP0282128 (7'-(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 2-(dimethylamino)-3-methylbutanoate)

3D PDB for NP0282128 (7'-(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 2-(dimethylamino)-3-methylbutanoate)

SMILES for NP0282128 (7'-(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 2-(dimethylamino)-3-methylbutanoate)

INCHI for NP0282128 (7'-(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 2-(dimethylamino)-3-methylbutanoate)

Structure for NP0282128 (7'-(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 2-(dimethylamino)-3-methylbutanoate)

3D Structure for NP0282128 (7'-(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 2-(dimethylamino)-3-methylbutanoate)