NP-MRD: Showing NP-Card for 21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0²,¹⁶.0⁵,¹⁵.0⁶,⁸.0⁶,¹².0¹⁷,³¹.0¹⁹,³⁰.0²²,²⁹.0²⁵,²⁸]tritriaconta-17(31),19,21,29-tetraene-2,5,9,28-tetrol (NP0220542)

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Record Information

Version

2.0

Created at

2022-09-05 21:53:06 UTC

Updated at

2022-09-05 21:53:06 UTC

NP-MRD ID

NP0220542

Secondary Accession Numbers

None

Natural Product Identification

Common Name

21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0²,¹⁶.0⁵,¹⁵.0⁶,⁸.0⁶,¹².0¹⁷,³¹.0¹⁹,³⁰.0²²,²⁹.0²⁵,²⁸]tritriaconta-17(31),19,21,29-tetraene-2,5,9,28-tetrol

Description

21-Chloro-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0²,¹⁶.0⁵,¹⁵.0⁶,⁸.0⁶,¹².0¹⁷,³¹.0¹⁹,³⁰.0²²,²⁹.0²⁵,²⁸]Tritriaconta-17(31),19(30),20,22(29)-tetraene-2,5,9,28-tetrol belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Based on a literature review very few articles have been published on 21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0²,¹⁶.0⁵,¹⁵.0⁶,⁸.0⁶,¹².0¹⁷,³¹.0¹⁹,³⁰.0²²,²⁹.0²⁵,²⁸]Tritriaconta-17(31),19(30),20,22(29)-tetraene-2,5,9,28-tetrol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052223532D          

 46 55  0  0  0  0            999 V2000
   -2.1888   -4.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -5.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187   -4.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507   -5.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514   -5.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194   -5.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216   -5.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -4.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238   -5.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878   -4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -3.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221   -3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243   -3.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078   -3.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -3.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720   -3.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1497   -2.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823   -2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854   -2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943   -3.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720   -2.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9923   -3.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4596   -4.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2821   -4.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1045   -5.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2821   -5.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919   -6.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9691   -6.5328    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5142   -6.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868   -5.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183   -5.9586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   -5.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924   -4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0371   -4.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147   -4.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1698   -3.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3459   -3.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9580   -4.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -5.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -4.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199   -3.6662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177   -3.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -4.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524   -3.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  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
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 24 38  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 40  1  0  0  0  0
 15 40  1  0  0  0  0
  9 40  1  0  0  0  0
 40 41  1  0  0  0  0
 11 42  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
  4 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END


  Mrv1652309052223532D          

 46 55  0  0  0  0            999 V2000
   -2.1888   -4.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -5.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187   -4.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507   -5.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514   -5.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194   -5.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216   -5.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -4.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7238   -5.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878   -4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -3.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221   -3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243   -3.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078   -3.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -3.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720   -3.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1497   -2.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823   -2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854   -2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943   -3.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720   -2.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9923   -3.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4596   -4.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2821   -4.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1045   -5.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2821   -5.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919   -6.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9691   -6.5328    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5142   -6.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868   -5.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183   -5.9586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   -5.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924   -4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0371   -4.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147   -4.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1698   -3.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3459   -3.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9580   -4.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658   -5.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -4.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0199   -3.6662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177   -3.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -4.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524   -3.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  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
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  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
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 24 38  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 40  1  0  0  0  0
 15 40  1  0  0  0  0
  9 40  1  0  0  0  0
 40 41  1  0  0  0  0
 11 42  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
  4 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220542

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C1OC2CCC3(C)C4(C)C5=C6C(OC(C)(C)C7CC8C(=C)CC9=C(Cl)C=C(N5)C6=C9C78O)C4(O)CCC3(O)C22OC2C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H44ClNO7/c1-15(2)27-26(40)30-37(46-30)22(44-27)8-9-32(6)33(7)28-24-23-20(39-28)14-19(38)17-12-16(3)18-13-21(36(18,43)25(17)23)31(4,5)45-29(24)34(33,41)10-11-35(32,37)42/h14,18,21-22,26-27,29-30,39-43H,1,3,8-13H2,2,4-7H3

> <INCHI_KEY>
UHWWOHUHKKMDGI-UHFFFAOYSA-N

> <FORMULA>
C37H44ClNO7

> <MOLECULAR_WEIGHT>
650.21

> <EXACT_MASS>
649.2806305

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
71.88884930885825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0^{2,16}.0^{5,15}.0^{6,8}.0^{6,12}.0^{17,31}.0^{19,30}.0^{22,29}.0^{25,28}]tritriaconta-17(31),19,21,29-tetraene-2,5,9,28-tetrol

> <JCHEM_LOGP>
3.395411814666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.04244850281636

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.59470948647126

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4301154563221665

> <JCHEM_POLAR_SURFACE_AREA>
127.70000000000002

> <JCHEM_REFRACTIVITY>
170.24330000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0^{2,16}.0^{5,15}.0^{6,8}.0^{6,12}.0^{17,31}.0^{19,30}.0^{22,29}.0^{25,28}]tritriaconta-17(31),19,21,29-tetraene-2,5,9,28-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.086  -8.282   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.026  -9.399   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.463 -10.876   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.528  -9.040   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.468 -10.156   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.029  -9.797   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.090 -10.914   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.587 -10.554   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.024  -9.077   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.084 -10.194   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.964  -7.960   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.763  -6.434   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.401  -6.484   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.899  -6.124   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.959  -7.241   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.548  -5.818   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.498  -7.201   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.161  -5.811   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.613  -5.296   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.740  -4.027   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.613  -4.125   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.003  -5.959   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.454  -5.445   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.052  -7.290   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.925  -8.559   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.460  -8.438   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.262  -9.949   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.727 -10.070   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.745 -11.315   0.000  0.00  0.00           C+0
HETATM   30 Cl   UNK     0      13.009 -12.195   0.000  0.00  0.00          Cl+0
HETATM   31  C   UNK     0      10.293 -11.829   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.122 -10.829   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       7.688 -11.123   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       6.791  -9.590   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.012  -8.652   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.403  -9.315   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.854  -8.801   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.517  -7.411   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.979  -7.330   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.522  -8.718   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.723 -10.245   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.467  -8.320   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.904  -6.844   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.406  -7.203   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.091  -7.563   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.151  -6.446   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   45                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   42                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   40                                             
CONECT   10    9                                                            
CONECT   11    9   12   13   42                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   40                                             
CONECT   16   15                                                            
CONECT   17   15   18   35                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   38                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   38                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   17   36                                                  
CONECT   36   35   32   37                                                  
CONECT   37   36   28   38                                                  
CONECT   38   37   24   22   39                                             
CONECT   39   38                                                            
CONECT   40   34   15    9   41                                             
CONECT   41   40                                                            
CONECT   42   11    6   43   44                                             
CONECT   43   42   44                                                       
CONECT   44   43   42   45                                                  
CONECT   45   44    4   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₄ClNO₇

Average Mass

650.2100 Da

Monoisotopic Mass

649.28063 Da

IUPAC Name

21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0^{2,16}.0^{5,15}.0^{6,8}.0^{6,12}.0^{17,31}.0^{19,30}.0^{22,29}.0^{25,28}]tritriaconta-17(31),19,21,29-tetraene-2,5,9,28-tetrol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=C)C1OC2CCC3(C)C4(C)C5=C6C(OC(C)(C)C7CC8C(=C)CC9=C(Cl)C=C(N5)C6=C9C78O)C4(O)CCC3(O)C22OC2C1O

InChI Identifier

InChI=1S/C37H44ClNO7/c1-15(2)27-26(40)30-37(46-30)22(44-27)8-9-32(6)33(7)28-24-23-20(39-28)14-19(38)17-12-16(3)18-13-21(36(18,43)25(17)23)31(4,5)45-29(24)34(33,41)10-11-35(32,37)42/h14,18,21-22,26-27,29-30,39-43H,1,3,8-13H2,2,4-7H3

InChI Key

UHWWOHUHKKMDGI-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 naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
3-alkylindole
Tetralin
Naphthalene
Indole or derivatives
Indole
Dioxepane
1,4-dioxepane
Benzenoid
Pyran
Oxane
Monosaccharide
Aryl halide
Aryl chloride
Heteroaromatic compound
Tertiary alcohol
Pyrrole
Cyclic alcohol
Secondary alcohol
Cyclobutanol
Oxacycle
Azacycle
Polyol
Ether
Oxirane
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
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	3.4	ChemAxon
pKa (Strongest Acidic)	12.59	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.7 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	170.24 m³·mol⁻¹	ChemAxon
Polarizability	71.89 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

162967552

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0²,¹⁶.0⁵,¹⁵.0⁶,⁸.0⁶,¹².0¹⁷,³¹.0¹⁹,³⁰.0²²,²⁹.0²⁵,²⁸]tritriaconta-17(31),19,21,29-tetraene-2,5,9,28-tetrol (NP0220542)

MOL for NP0220542 (21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0²,¹⁶.0⁵,¹⁵.0⁶,⁸.0⁶,¹².0¹⁷,³¹.0¹⁹,³⁰.0²²,²⁹.0²⁵,²⁸]tritriaconta-17(31),19,21,29-tetraene-2,5,9,28-tetrol)

3D MOL for NP0220542 (21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0²,¹⁶.0⁵,¹⁵.0⁶,⁸.0⁶,¹².0¹⁷,³¹.0¹⁹,³⁰.0²²,²⁹.0²⁵,²⁸]tritriaconta-17(31),19,21,29-tetraene-2,5,9,28-tetrol)

3D SDF for NP0220542 (21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0²,¹⁶.0⁵,¹⁵.0⁶,⁸.0⁶,¹².0¹⁷,³¹.0¹⁹,³⁰.0²²,²⁹.0²⁵,²⁸]tritriaconta-17(31),19,21,29-tetraene-2,5,9,28-tetrol)

3D-SDF for NP0220542 (21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0²,¹⁶.0⁵,¹⁵.0⁶,⁸.0⁶,¹².0¹⁷,³¹.0¹⁹,³⁰.0²²,²⁹.0²⁵,²⁸]tritriaconta-17(31),19,21,29-tetraene-2,5,9,28-tetrol)

PDB for NP0220542 (21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0²,¹⁶.0⁵,¹⁵.0⁶,⁸.0⁶,¹².0¹⁷,³¹.0¹⁹,³⁰.0²²,²⁹.0²⁵,²⁸]tritriaconta-17(31),19,21,29-tetraene-2,5,9,28-tetrol)

3D PDB for NP0220542 (21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0²,¹⁶.0⁵,¹⁵.0⁶,⁸.0⁶,¹².0¹⁷,³¹.0¹⁹,³⁰.0²²,²⁹.0²⁵,²⁸]tritriaconta-17(31),19,21,29-tetraene-2,5,9,28-tetrol)

SMILES for NP0220542 (21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0²,¹⁶.0⁵,¹⁵.0⁶,⁸.0⁶,¹².0¹⁷,³¹.0¹⁹,³⁰.0²²,²⁹.0²⁵,²⁸]tritriaconta-17(31),19,21,29-tetraene-2,5,9,28-tetrol)

INCHI for NP0220542 (21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0²,¹⁶.0⁵,¹⁵.0⁶,⁸.0⁶,¹².0¹⁷,³¹.0¹⁹,³⁰.0²²,²⁹.0²⁵,²⁸]tritriaconta-17(31),19,21,29-tetraene-2,5,9,28-tetrol)

Structure for NP0220542 (21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0²,¹⁶.0⁵,¹⁵.0⁶,⁸.0⁶,¹².0¹⁷,³¹.0¹⁹,³⁰.0²²,²⁹.0²⁵,²⁸]tritriaconta-17(31),19,21,29-tetraene-2,5,9,28-tetrol)

3D Structure for NP0220542 (21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0²,¹⁶.0⁵,¹⁵.0⁶,⁸.0⁶,¹².0¹⁷,³¹.0¹⁹,³⁰.0²²,²⁹.0²⁵,²⁸]tritriaconta-17(31),19,21,29-tetraene-2,5,9,28-tetrol)