NP-MRD: Showing NP-Card for n-[(2r,3s,4r)-4-[(9r,10r,14ar,16ar,17s,19s,20ar,20br)-17-(c-hydroxycarbonimidoyloxy)-19-methoxy-3,10,13,20b-tetramethyl-7-oxo-9h,10h,14ah,16ah,17h,18h,19h,20h,20ah-naphtho[2,1-h]oxacyclohexadecan-9-yl]-3-hydroxypentan-2-yl]ethanimidic acid (NP0148903)

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Record Information

Version

2.0

Created at

2022-09-02 04:43:00 UTC

Updated at

2022-09-02 04:43:00 UTC

NP-MRD ID

NP0148903

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2r,3s,4r)-4-[(9r,10r,14ar,16ar,17s,19s,20ar,20br)-17-(c-hydroxycarbonimidoyloxy)-19-methoxy-3,10,13,20b-tetramethyl-7-oxo-9h,10h,14ah,16ah,17h,18h,19h,20h,20ah-naphtho[2,1-h]oxacyclohexadecan-9-yl]-3-hydroxypentan-2-yl]ethanimidic acid

Description

N-[(2R,3S,4R)-4-[(9R,10R,14aR,16aR,17S,19S,20aR,20bR)-17-(C-hydroxycarbonimidoyloxy)-19-methoxy-3,10,13,20b-tetramethyl-7-oxo-7H,9H,10H,14aH,16aH,17H,18H,19H,20H,20aH,20bH-naphtho[2,1-h]oxacyclohexadecan-9-yl]-3-hydroxypentan-2-yl]ethanimidic acid belongs to the class of organic compounds known as carbamate esters. Carbamate esters are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids. Based on a literature review very few articles have been published on N-[(2R,3S,4R)-4-[(9R,10R,14aR,16aR,17S,19S,20aR,20bR)-17-(C-hydroxycarbonimidoyloxy)-19-methoxy-3,10,13,20b-tetramethyl-7-oxo-7H,9H,10H,14aH,16aH,17H,18H,19H,20H,20aH,20bH-naphtho[2,1-h]oxacyclohexadecan-9-yl]-3-hydroxypentan-2-yl]ethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022206432D          

 45 47  0  0  1  0            999 V2000
    0.4586   -5.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776   -4.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -3.7172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3390   -3.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642   -2.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6005   -1.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854   -0.7566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619   -0.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468   -2.1615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0217   -1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327   -1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -1.8596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9206   -1.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4613   -0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888   -0.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667   -1.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8802   -1.6730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5408   -1.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2359   -2.4174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0048   -4.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5839   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0083   -3.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
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 21 22  1  6  0  0  0
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 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  4  0  0  0
 29 31  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
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 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 13 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 10 44  1  0  0  0  0
 44 45  1  6  0  0  0
  3 45  1  0  0  0  0
M  END

     RDKit          3D

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   -6.7748   -3.3988   -0.9138 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1664    1.1855    1.0307 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.9755   -0.1999   -0.1120 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2161   -1.6817   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 66  1  0
 21 67  1  0
 22 68  1  1
 23 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  1
 38 87  1  0
 39 88  1  0
 40 89  1  0
 42 90  1  0
 42 91  1  0
 42 92  1  0
 43 93  1  0
 44 94  1  0
 46 95  1  0
 46 96  1  0
 46 97  1  0
 12 57  1  6
 11 55  1  0
 11 56  1  0
 25 73  1  6
 26 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  1
 28 78  1  0
 29 79  1  6
 30 80  1  0
 30 81  1  0
 30 82  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
M  END


  Mrv1652309022206432D          

 45 47  0  0  1  0            999 V2000
    0.4586   -5.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776   -4.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -3.7172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3390   -3.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642   -2.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6005   -1.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854   -0.7566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619   -0.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468   -2.1615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0217   -1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8327   -1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -1.8596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9206   -1.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4613   -0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888   -0.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667   -1.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8802   -1.6730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5408   -1.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2359   -2.4174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0354   -2.2137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2587   -1.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6115   -2.8042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4109   -2.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3881   -3.5984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5886   -3.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9642   -4.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7409   -4.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3170   -5.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9414   -5.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2797   -3.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048   -4.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7142   -4.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533   -4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089   -4.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850   -5.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072   -4.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -5.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937   -4.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -3.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942   -2.6375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5839   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831   -2.7884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0083   -3.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  4  0  0  0
 29 31  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 13 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 10 44  1  0  0  0  0
 44 45  1  6  0  0  0
  3 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148903

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1C[C@H](OC(O)=N)[C@@H]2C=C[C@@H]3\C=C(\C)/C=C\[C@@H](C)[C@@H](OC(=O)\C=C/C=C(/C)\C=C/[C@]3(C)[C@@H]2C1)[C@H](C)[C@H](O)[C@@H](C)N=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C36H52N2O7/c1-21-10-9-11-32(40)45-34(24(4)33(41)25(5)38-26(6)39)23(3)13-12-22(2)18-27-14-15-29-30(36(27,7)17-16-21)19-28(43-8)20-31(29)44-35(37)42/h9-18,23-25,27-31,33-34,41H,19-20H2,1-8H3,(H2,37,42)(H,38,39)/b11-9-,13-12-,17-16-,21-10-,22-18-/t23-,24-,25-,27-,28+,29-,30-,31+,33+,34-,36+/m1/s1

> <INCHI_KEY>
ZHDISDMFKHVMGN-OGSRAVQDSA-N

> <FORMULA>
C36H52N2O7

> <MOLECULAR_WEIGHT>
624.819

> <EXACT_MASS>
624.377452022

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
68.30746477455676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3S,4R)-4-[(9R,10R,14aR,16aR,17S,19S,20aR,20bR)-17-(C-hydroxycarbonimidoyloxy)-19-methoxy-3,10,13,20b-tetramethyl-7-oxo-7H,9H,10H,14aH,16aH,17H,18H,19H,20H,20aH,20bH-naphtho[2,1-h]oxacyclohexadecan-9-yl]-3-hydroxypentan-2-yl]ethanimidic acid

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
2.838390744941198

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.206797342604373

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.7662322907956485

> <JCHEM_PKA_STRONGEST_BASIC>
10.989481102624744

> <JCHEM_POLAR_SURFACE_AREA>
141.66000000000003

> <JCHEM_REFRACTIVITY>
192.3520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3S,4R)-4-[(9R,10R,14aR,16aR,17S,19S,20aR,20bR)-17-(C-hydroxycarbonimidoyloxy)-19-methoxy-3,10,13,20b-tetramethyl-7-oxo-9H,10H,14aH,16aH,17H,18H,19H,20H,20aH-naphtho[2,1-h]oxacyclohexadecan-9-yl]-3-hydroxypentan-2-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       0.856  -9.561   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.145  -8.391   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.368  -6.939   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.633  -5.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.120  -4.316   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.121  -3.146   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.608  -1.694   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.906  -1.412   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -1.609  -0.524   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.394  -4.035   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.907  -2.583   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.421  -2.301   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.422  -3.471   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.452  -2.326   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.841  -1.662   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.461  -0.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.379  -1.580   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.831  -2.093   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.976  -3.123   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.210  -2.201   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.640  -4.512   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.133  -4.132   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.550  -2.650   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.208  -5.235   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.700  -4.854   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.791  -6.717   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.299  -7.097   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      14.867  -7.819   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      14.450  -9.302   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.525 -10.404   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.957  -9.682   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      11.722  -6.050   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.209  -7.502   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.533  -8.289   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.179  -8.648   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.790  -9.312   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.252  -9.393   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.800  -8.880   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.014 -10.204   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.655  -7.851   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.991  -6.461   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.909  -4.923   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.957  -6.133   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.395  -5.205   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.882  -6.657   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   44                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   42                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   32                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   21   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   13   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   10   45                                                  
CONECT   45   44    3                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Value	Source
N-[(2R,3S,4R)-4-[(9R,10R,14AR,16ar,17S,19S,20ar,20BR)-17-(C-hydroxycarbonimidoyloxy)-19-methoxy-3,10,13,20b-tetramethyl-7-oxo-7H,9H,10H,14ah,16ah,17H,18H,19H,20H,20ah,20BH-naphtho[2,1-H]oxacyclohexadecan-9-yl]-3-hydroxypentan-2-yl]ethanimidate	Generator

Chemical Formula

C₃₆H₅₂N₂O₇

Average Mass

624.8190 Da

Monoisotopic Mass

624.37745 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@H](OC(O)=N)[C@@H]2C=C[C@@H]3\C=C(\C)/C=C\[C@@H](C)[C@@H](OC(=O)\C=C/C=C(/C)\C=C/[C@]3(C)[C@@H]2C1)[C@H](C)[C@H](O)[C@@H](C)N=C(C)O

InChI Identifier

InChI=1S/C36H52N2O7/c1-21-10-9-11-32(40)45-34(24(4)33(41)25(5)38-26(6)39)23(3)13-12-22(2)18-27-14-15-29-30(36(27,7)17-16-21)19-28(43-8)20-31(29)44-35(37)42/h9-18,23-25,27-31,33-34,41H,19-20H2,1-8H3,(H2,37,42)(H,38,39)/b11-9-,13-12-,17-16-,21-10-,22-18-/t23-,24-,25-,27-,28+,29-,30-,31+,33+,34-,36+/m1/s1

InChI Key

ZHDISDMFKHVMGN-OGSRAVQDSA-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 carbamate esters. Carbamate esters are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Carbamate esters

Alternative Parents

Substituents

Acetamide
Carbamic acid ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxamide group
Carboxylic acid ester
Lactone
Secondary alcohol
Secondary carboxylic acid amide
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxide
Alcohol
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

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

62912855

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101184674

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2r,3s,4r)-4-[(9r,10r,14ar,16ar,17s,19s,20ar,20br)-17-(c-hydroxycarbonimidoyloxy)-19-methoxy-3,10,13,20b-tetramethyl-7-oxo-9h,10h,14ah,16ah,17h,18h,19h,20h,20ah-naphtho[2,1-h]oxacyclohexadecan-9-yl]-3-hydroxypentan-2-yl]ethanimidic acid (NP0148903)

MOL for NP0148903 (n-[(2r,3s,4r)-4-[(9r,10r,14ar,16ar,17s,19s,20ar,20br)-17-(c-hydroxycarbonimidoyloxy)-19-methoxy-3,10,13,20b-tetramethyl-7-oxo-9h,10h,14ah,16ah,17h,18h,19h,20h,20ah-naphtho[2,1-h]oxacyclohexadecan-9-yl]-3-hydroxypentan-2-yl]ethanimidic acid)

3D MOL for NP0148903 (n-[(2r,3s,4r)-4-[(9r,10r,14ar,16ar,17s,19s,20ar,20br)-17-(c-hydroxycarbonimidoyloxy)-19-methoxy-3,10,13,20b-tetramethyl-7-oxo-9h,10h,14ah,16ah,17h,18h,19h,20h,20ah-naphtho[2,1-h]oxacyclohexadecan-9-yl]-3-hydroxypentan-2-yl]ethanimidic acid)

3D SDF for NP0148903 (n-[(2r,3s,4r)-4-[(9r,10r,14ar,16ar,17s,19s,20ar,20br)-17-(c-hydroxycarbonimidoyloxy)-19-methoxy-3,10,13,20b-tetramethyl-7-oxo-9h,10h,14ah,16ah,17h,18h,19h,20h,20ah-naphtho[2,1-h]oxacyclohexadecan-9-yl]-3-hydroxypentan-2-yl]ethanimidic acid)

3D-SDF for NP0148903 (n-[(2r,3s,4r)-4-[(9r,10r,14ar,16ar,17s,19s,20ar,20br)-17-(c-hydroxycarbonimidoyloxy)-19-methoxy-3,10,13,20b-tetramethyl-7-oxo-9h,10h,14ah,16ah,17h,18h,19h,20h,20ah-naphtho[2,1-h]oxacyclohexadecan-9-yl]-3-hydroxypentan-2-yl]ethanimidic acid)

PDB for NP0148903 (n-[(2r,3s,4r)-4-[(9r,10r,14ar,16ar,17s,19s,20ar,20br)-17-(c-hydroxycarbonimidoyloxy)-19-methoxy-3,10,13,20b-tetramethyl-7-oxo-9h,10h,14ah,16ah,17h,18h,19h,20h,20ah-naphtho[2,1-h]oxacyclohexadecan-9-yl]-3-hydroxypentan-2-yl]ethanimidic acid)

3D PDB for NP0148903 (n-[(2r,3s,4r)-4-[(9r,10r,14ar,16ar,17s,19s,20ar,20br)-17-(c-hydroxycarbonimidoyloxy)-19-methoxy-3,10,13,20b-tetramethyl-7-oxo-9h,10h,14ah,16ah,17h,18h,19h,20h,20ah-naphtho[2,1-h]oxacyclohexadecan-9-yl]-3-hydroxypentan-2-yl]ethanimidic acid)

SMILES for NP0148903 (n-[(2r,3s,4r)-4-[(9r,10r,14ar,16ar,17s,19s,20ar,20br)-17-(c-hydroxycarbonimidoyloxy)-19-methoxy-3,10,13,20b-tetramethyl-7-oxo-9h,10h,14ah,16ah,17h,18h,19h,20h,20ah-naphtho[2,1-h]oxacyclohexadecan-9-yl]-3-hydroxypentan-2-yl]ethanimidic acid)

INCHI for NP0148903 (n-[(2r,3s,4r)-4-[(9r,10r,14ar,16ar,17s,19s,20ar,20br)-17-(c-hydroxycarbonimidoyloxy)-19-methoxy-3,10,13,20b-tetramethyl-7-oxo-9h,10h,14ah,16ah,17h,18h,19h,20h,20ah-naphtho[2,1-h]oxacyclohexadecan-9-yl]-3-hydroxypentan-2-yl]ethanimidic acid)

Structure for NP0148903 (n-[(2r,3s,4r)-4-[(9r,10r,14ar,16ar,17s,19s,20ar,20br)-17-(c-hydroxycarbonimidoyloxy)-19-methoxy-3,10,13,20b-tetramethyl-7-oxo-9h,10h,14ah,16ah,17h,18h,19h,20h,20ah-naphtho[2,1-h]oxacyclohexadecan-9-yl]-3-hydroxypentan-2-yl]ethanimidic acid)

3D Structure for NP0148903 (n-[(2r,3s,4r)-4-[(9r,10r,14ar,16ar,17s,19s,20ar,20br)-17-(c-hydroxycarbonimidoyloxy)-19-methoxy-3,10,13,20b-tetramethyl-7-oxo-9h,10h,14ah,16ah,17h,18h,19h,20h,20ah-naphtho[2,1-h]oxacyclohexadecan-9-yl]-3-hydroxypentan-2-yl]ethanimidic acid)