NP-MRD: Showing NP-Card for 21-chloro-2-methoxy-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-5,9,28-triol (NP0313195)

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Record Information

Version

2.0

Created at

2022-09-11 10:34:37 UTC

Updated at

2022-09-11 10:34:37 UTC

NP-MRD ID

NP0313195

Secondary Accession Numbers

None

Natural Product Identification

Common Name

21-chloro-2-methoxy-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-5,9,28-triol

Description

21-Chloro-2-methoxy-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-5,9,28-triol 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. 21-chloro-2-methoxy-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-5,9,28-triol is found in Penicillium solitum. Based on a literature review very few articles have been published on 21-chloro-2-methoxy-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-5,9,28-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112212342D          

 47 56  0  0  0  0            999 V2000
   -1.8551   -5.8263    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
   -2.1888   -4.4369    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
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    3.1922   -3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 13 14  1  0  0  0  0
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 35 41  1  0  0  0  0
 15 41  1  0  0  0  0
  9 41  1  0  0  0  0
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 11 43  1  0  0  0  0
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 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
  4 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

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   -4.2334    1.4109    2.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831    0.9289    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009    0.1773    1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -0.4821    0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -0.7985   -0.9076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4881   -1.1948   -1.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801   -0.3378   -1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394   -1.1992   -2.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3759    0.0451   -0.8622 C   0  0  2  0  0  0  0  0  0  0  0  0
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 38 37  1  0
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 29 30  1  0
 30 31  1  0
 31 32  2  3
 31 33  1  0
 33 19  1  0
 19 17  1  0
 17 18  1  0
 17 16  2  0
 16 15  1  0
 15 14  1  0
 15 21  2  0
 21 20  1  0
 20 34  1  0
 34 35  1  6
  4  2  1  0
  2  3  1  0
  2  1  2  3
 11 36  1  0
 14 13  1  0
 23 36  1  0
 34 28  1  0
  9 41  1  0
 21 22  1  0
 45 43  1  0
 34 30  1  0
  6 43  1  0
 20 19  2  0
 38 83  1  0
 38 84  1  0
 38 85  1  0
 39 86  1  0
 39 87  1  0
 40 88  1  0
 40 89  1  0
 42 90  1  0
 45 91  1  6
 46 92  1  1
 47 93  1  0
  4 53  1  6
  6 54  1  1
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
 10 59  1  0
 10 60  1  0
 10 61  1  0
 12 62  1  0
 12 63  1  0
 12 64  1  0
 23 67  1  6
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  1
 29 75  1  0
 29 76  1  0
 30 77  1  6
 32 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
 16 66  1  0
 14 65  1  0
 35 82  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  1 48  1  0
  1 49  1  0
M  END


  Mrv1652309112212342D          

 47 56  0  0  0  0            999 V2000
   -1.8551   -5.8263    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
   -2.1888   -4.4369    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
    3.0055   -2.4625    0.0000 C   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
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  2  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 25 39  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 41  1  0  0  0  0
 15 41  1  0  0  0  0
  9 41  1  0  0  0  0
 41 42  1  0  0  0  0
 11 43  1  0  0  0  0
  6 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
  4 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0313195

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC12CCC3(O)C45OC4C(O)C(OC5CCC3(C)C1(C)C1=C3C2OC(C)(C)C2CC4C(=C)CC5=C(Cl)C=C(N1)C3=C5C24O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C38H46ClNO7/c1-16(2)28-27(41)31-38(47-31)23(45-28)9-10-33(6)34(7)29-25-24-21(40-29)15-20(39)18-13-17(3)19-14-22(37(19,43)26(18)24)32(4,5)46-30(25)35(34,44-8)11-12-36(33,38)42/h15,19,22-23,27-28,30-31,40-43H,1,3,9-14H2,2,4-8H3

> <INCHI_KEY>
RILCJHRAZWDGDQ-UHFFFAOYSA-N

> <FORMULA>
C38H46ClNO7

> <MOLECULAR_WEIGHT>
664.24

> <EXACT_MASS>
663.2962805

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
73.54279147758952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
21-chloro-2-methoxy-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-5,9,28-triol

> <JCHEM_LOGP>
4.038538318333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.234178110685992

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.720365184468477

> <JCHEM_PKA_STRONGEST_BASIC>
-3.43011724846542

> <JCHEM_POLAR_SURFACE_AREA>
116.7

> <JCHEM_REFRACTIVITY>
174.99450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
21-chloro-2-methoxy-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-5,9,28-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.463 -10.876   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      -4.086  -8.282   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       5.610  -4.597   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.498  -7.201   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.161  -5.811   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.613  -5.296   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.740  -4.027   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.613  -4.125   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.003  -5.959   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.454  -5.445   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.052  -7.290   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.925  -8.559   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.460  -8.438   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.262  -9.949   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.727 -10.070   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.745 -11.315   0.000  0.00  0.00           C+0
HETATM   31 Cl   UNK     0      13.009 -12.195   0.000  0.00  0.00          Cl+0
HETATM   32  C   UNK     0      10.293 -11.829   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.122 -10.829   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       7.688 -11.123   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       6.791  -9.590   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.012  -8.652   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.403  -9.315   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.854  -8.801   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.517  -7.411   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.979  -7.330   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.522  -8.718   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.723 -10.245   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.467  -8.320   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.904  -6.844   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.406  -7.203   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.091  -7.563   0.000  0.00  0.00           C+0
HETATM   47  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   46                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   43                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   41                                             
CONECT   10    9                                                            
CONECT   11    9   12   13   43                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18   41                                             
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   36                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   39                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   39                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   18   37                                                  
CONECT   37   36   33   38                                                  
CONECT   38   37   29   39                                                  
CONECT   39   38   25   23   40                                             
CONECT   40   39                                                            
CONECT   41   35   15    9   42                                             
CONECT   42   41                                                            
CONECT   43   11    6   44   45                                             
CONECT   44   43   45                                                       
CONECT   45   44   43   46                                                  
CONECT   46   45    4   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₆ClNO₇

Average Mass

664.2400 Da

Monoisotopic Mass

663.29628 Da

IUPAC Name

21-chloro-2-methoxy-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-5,9,28-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC12CCC3(O)C45OC4C(O)C(OC5CCC3(C)C1(C)C1=C3C2OC(C)(C)C2CC4C(=C)CC5=C(Cl)C=C(N1)C3=C5C24O)C(C)=C

InChI Identifier

InChI=1S/C38H46ClNO7/c1-16(2)28-27(41)31-38(47-31)23(45-28)9-10-33(6)34(7)29-25-24-21(40-29)15-20(39)18-13-17(3)19-14-22(37(19,43)26(18)24)32(4,5)46-30(25)35(34,44-8)11-12-36(33,38)42/h15,19,22-23,27-28,30-31,40-43H,1,3,9-14H2,2,4-8H3

InChI Key

RILCJHRAZWDGDQ-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 solitum	LOTUS Database	35616633

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	4.04	ChemAxon
pKa (Strongest Acidic)	12.72	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.7 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	174.99 m³·mol⁻¹	ChemAxon
Polarizability	73.54 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

163069234

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-2-methoxy-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-5,9,28-triol (NP0313195)

MOL for NP0313195 (21-chloro-2-methoxy-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-5,9,28-triol)

3D MOL for NP0313195 (21-chloro-2-methoxy-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-5,9,28-triol)

3D SDF for NP0313195 (21-chloro-2-methoxy-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-5,9,28-triol)

3D-SDF for NP0313195 (21-chloro-2-methoxy-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-5,9,28-triol)

PDB for NP0313195 (21-chloro-2-methoxy-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-5,9,28-triol)

3D PDB for NP0313195 (21-chloro-2-methoxy-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-5,9,28-triol)

SMILES for NP0313195 (21-chloro-2-methoxy-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-5,9,28-triol)

INCHI for NP0313195 (21-chloro-2-methoxy-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-5,9,28-triol)

Structure for NP0313195 (21-chloro-2-methoxy-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-5,9,28-triol)

3D Structure for NP0313195 (21-chloro-2-methoxy-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-5,9,28-triol)