NP-MRD: Showing NP-Card for 16-acetyl-6-hydroxy-4-(2-methylpropyl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl acetate (NP0264001)

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Record Information

Version

2.0

Created at

2022-09-08 07:23:01 UTC

Updated at

2022-09-08 07:23:02 UTC

NP-MRD ID

NP0264001

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-acetyl-6-hydroxy-4-(2-methylpropyl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl acetate

Description

16-Acetyl-6-hydroxy-4-(2-methylpropyl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]Hexadeca-5,10,12,14-tetraen-9-yl acetate belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Based on a literature review very few articles have been published on 16-acetyl-6-hydroxy-4-(2-methylpropyl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]Hexadeca-5,10,12,14-tetraen-9-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082209232D          

 29 32  0  0  0  0            999 V2000
    2.0825    2.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    2.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552    2.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    1.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    0.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538   -1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9779   -2.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745   -1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    0.1418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -0.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -1.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
  5 29  1  0  0  0  0
M  END

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   -3.4278    2.8630   -2.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258    1.7012   -1.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358    0.5417   -2.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487    1.9086   -0.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823    0.9280    0.0835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7479    1.5676    1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175    1.2215    0.5016 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6999    1.4128    1.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    2.5345    2.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    0.5560    1.5635 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353   -0.6598    0.7858 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3759   -0.4136   -0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737    0.1389   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6922   -0.7809    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597    1.5415    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512   -1.1318    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -2.3610    0.6412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038   -0.1610    0.1350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395   -0.1345   -0.5899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5954   -1.3417   -0.5814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -2.4744   -1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058   -3.7175   -1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940   -2.4235   -2.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6603   -1.2002    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875   -2.0538    0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368   -1.6407    1.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103   -0.3300    2.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6972    0.5324    1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384    0.1344    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    2.5620   -3.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434    3.6423   -2.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3540    3.3526   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874    1.0523    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    2.6623    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517    1.8103   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467    3.4649    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3058   -1.3799    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968   -1.3676   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824    0.3007   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536    0.2355   -1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0122   -0.2754    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6314   -0.9368   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830   -1.7471    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7702    1.5579    1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6703    2.0569   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    2.0891   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732    0.1949   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215   -4.3187   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -4.2995   -2.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900   -3.5766   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686   -3.1084    0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2731   -2.3276    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3490    0.0198    2.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601    1.5786    1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 15  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  8  2  0
  8  9  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  6
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 19  1  0
 19 18  1  0
 18 16  1  0
 16 17  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 20 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 16 11  1  0
 29 24  1  0
 18  7  1  0
 29  5  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 13 40  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 12 38  1  0
 12 39  1  0
 11 37  1  1
  9 36  1  0
  7 35  1  6
  6 33  1  0
  6 34  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 19 47  1  6
 22 48  1  0
 22 49  1  0
 22 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
M  END


  Mrv1652309082209232D          

 29 32  0  0  0  0            999 V2000
    2.0825    2.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    2.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552    2.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    1.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    0.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538   -1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9779   -2.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745   -1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    0.1418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -0.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -1.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
  5 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0264001

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1N=C(O)C2CC3(OC(C)=O)C(N2C1=O)N(C(C)=O)C1=CC=CC=C31

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O5/c1-11(2)9-15-19(28)24-17(18(27)22-15)10-21(29-13(4)26)14-7-5-6-8-16(14)23(12(3)25)20(21)24/h5-8,11,15,17,20H,9-10H2,1-4H3,(H,22,27)

> <INCHI_KEY>
RYCLFSRDBHDCQK-UHFFFAOYSA-N

> <FORMULA>
C21H25N3O5

> <MOLECULAR_WEIGHT>
399.447

> <EXACT_MASS>
399.179420917

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.32424807322204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-acetyl-6-hydroxy-4-(2-methylpropyl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraen-9-yl acetate

> <JCHEM_LOGP>
1.4711410576666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.164375281060934

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.301943997808849

> <JCHEM_PKA_STRONGEST_BASIC>
1.0840680673821197

> <JCHEM_POLAR_SURFACE_AREA>
99.50999999999999

> <JCHEM_REFRACTIVITY>
102.1983

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
16-acetyl-6-hydroxy-4-(2-methylpropyl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraen-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       3.887   5.519   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.542   4.125   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.076   3.995   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.662   2.861   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.316   1.467   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.440   2.520   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.789   1.777   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.244   2.282   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.533   3.795   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       9.409   1.275   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       9.119  -0.237   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.284  -1.244   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.994  -2.757   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.159  -3.764   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.539  -3.262   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.664  -0.742   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.374  -2.255   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       6.499   0.265   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.971   0.073   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       3.848  -0.980   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       4.039  -2.508   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.812  -3.438   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.458  -3.106   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.499  -0.237   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.044  -0.742   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.121   0.265   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.169   1.777   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.624   2.282   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.788   1.275   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   19   29                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   18                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    7   19                                                  
CONECT   19   18    5   20                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24    5                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Value	Source
16-Acetyl-6-hydroxy-4-(2-methylpropyl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0,.0,]hexadeca-5,10,12,14-tetraen-9-yl acetic acid	Generator

Chemical Formula

C₂₁H₂₅N₃O₅

Average Mass

399.4470 Da

Monoisotopic Mass

399.17942 Da

IUPAC Name

16-acetyl-6-hydroxy-4-(2-methylpropyl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraen-9-yl acetate

Traditional Name

16-acetyl-6-hydroxy-4-(2-methylpropyl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraen-9-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)CC1N=C(O)C2CC3(OC(C)=O)C(N2C1=O)N(C(C)=O)C1=CC=CC=C31

InChI Identifier

InChI=1S/C21H25N3O5/c1-11(2)9-15-19(28)24-17(18(27)22-15)10-21(29-13(4)26)14-7-5-6-8-16(14)23(12(3)25)20(21)24/h5-8,11,15,17,20H,9-10H2,1-4H3,(H,22,27)

InChI Key

RYCLFSRDBHDCQK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Alpha-amino acid or derivatives
Indole
Dioxopiperazine
2,5-dioxopiperazine
N-alkylpiperazine
1,4-diazinane
Piperazine
Benzenoid
Acetamide
Pyrrole
Pyrrolidine
Tertiary carboxylic acid amide
Lactam
Carboxylic acid ester
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Azacycle
Carboxylic acid derivative
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
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	1.47	ChemAxon
pKa (Strongest Acidic)	4.3	ChemAxon
pKa (Strongest Basic)	1.08	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.51 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	102.2 m³·mol⁻¹	ChemAxon
Polarizability	41.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

22369879

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44156391

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 16-acetyl-6-hydroxy-4-(2-methylpropyl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl acetate (NP0264001)

MOL for NP0264001 (16-acetyl-6-hydroxy-4-(2-methylpropyl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl acetate)

3D MOL for NP0264001 (16-acetyl-6-hydroxy-4-(2-methylpropyl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl acetate)

3D SDF for NP0264001 (16-acetyl-6-hydroxy-4-(2-methylpropyl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl acetate)

3D-SDF for NP0264001 (16-acetyl-6-hydroxy-4-(2-methylpropyl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl acetate)

PDB for NP0264001 (16-acetyl-6-hydroxy-4-(2-methylpropyl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl acetate)

3D PDB for NP0264001 (16-acetyl-6-hydroxy-4-(2-methylpropyl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl acetate)

SMILES for NP0264001 (16-acetyl-6-hydroxy-4-(2-methylpropyl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl acetate)

INCHI for NP0264001 (16-acetyl-6-hydroxy-4-(2-methylpropyl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl acetate)

Structure for NP0264001 (16-acetyl-6-hydroxy-4-(2-methylpropyl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl acetate)

3D Structure for NP0264001 (16-acetyl-6-hydroxy-4-(2-methylpropyl)-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl acetate)