NP-MRD: Showing NP-Card for 22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-27-oxo-3',4'-dihydro-2'h-17,28-dioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaene-12-carbonitrile (NP0198425)

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Record Information

Version

2.0

Created at

2022-09-04 16:52:23 UTC

Updated at

2022-09-04 16:52:23 UTC

NP-MRD ID

NP0198425

Secondary Accession Numbers

None

Natural Product Identification

Common Name

22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-27-oxo-3',4'-dihydro-2'h-17,28-dioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaene-12-carbonitrile

Description

22-Acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-27-oxo-3',4'-dihydro-2'H-17,28-dioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]Triacontane-26,1'-isoquinoline]-4,6,8,15(23),16(20),21-hexaene-12-carbonitrile belongs to the class of organic compounds known as benzazocines. These are organic compounds containing the benzazocine ring system, which consists of a benzene ring bound to an azocine ring. 22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-27-oxo-3',4'-dihydro-2'h-17,28-dioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaene-12-carbonitrile is found in Ecteinascidia thurstoni and Ecteinascidia turbinata. Based on a literature review very few articles have been published on 22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-27-oxo-3',4'-dihydro-2'H-17,28-dioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]Triacontane-26,1'-isoquinoline]-4,6,8,15(23),16(20),21-hexaene-12-carbonitrile.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042218522D          

 54 62  0  0  0  0            999 V2000
    9.4567    5.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906    4.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727    3.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6888    2.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3370    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1031    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2209    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9870    3.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2192    1.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4531    1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8049    1.6561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    2.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4127    2.0457    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645    2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400    3.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6446    5.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0995    5.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
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 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  3  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
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 47 48  1  0  0  0  0
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 25 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 24 54  1  0  0  0  0
M  END

     RDKit          3D

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   -2.0825    6.3271    0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    5.9523   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812    6.7376   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  6 10  1  0
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 11 12  1  0
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 43 35  2  0
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 48 49  3  0
 47 32  1  0
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 27 26  1  0
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 54 24  1  0
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 22 18  1  0
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 18 17  2  0
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 13  5  1  0
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 24 25  1  0
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  1 55  1  0
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  1 57  1  0
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 12 65  1  0
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 14 67  1  0
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 33 78  1  1
 34 79  1  6
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 51 92  1  0
 46 88  1  1
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 37 80  1  0
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 47 89  1  1
 27 75  1  1
 28 76  1  0
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 53 93  1  0
 53 94  1  0
 54 95  1  0
 54 96  1  0
 23 72  1  0
 23 73  1  0
 23 74  1  0
 20 69  1  0
 20 70  1  0
 20 71  1  0
  7 59  1  0
  9 60  1  0
M  END


  Mrv1652309042218522D          

 54 62  0  0  0  0            999 V2000
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    8.6906    4.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727    3.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6888    2.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3370    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1031    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2209    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9870    3.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2192    1.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4531    1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8049    1.6561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    2.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4127    2.0457    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645    2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400    3.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420    2.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699    1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667    1.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    3.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    4.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552    4.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517    4.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    4.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5107    4.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3351    4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9833    4.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2078    3.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0322    3.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    3.8451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0850    4.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    5.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2042    5.8064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    4.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    4.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2768    3.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    3.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795    3.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    3.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    2.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496    1.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    1.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469    2.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415    1.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    3.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458    3.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6231    3.8128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3093    3.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150    5.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    5.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995    5.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  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
  5 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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  3  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 38 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 16 49  1  0  0  0  0
 32 49  1  0  0  0  0
 48 50  1  0  0  0  0
 36 50  1  0  0  0  0
 50 51  1  0  0  0  0
 25 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198425

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(CCNC22CSC3C4C5N(C)C(CC6=CC(O)=C(OC)C(O)=C56)C(C#N)N4C(COC2=O)C2=C4OCCC4=C(C)C(C(C)=O)=C32)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H42N4O9S/c1-17-21-7-9-52-36(21)31-25-15-53-39(49)40(22-13-28(50-4)26(46)11-19(22)6-8-42-40)16-54-38(32(31)29(17)18(2)45)34-33-30-20(12-27(47)37(51-5)35(30)48)10-23(43(33)3)24(14-41)44(25)34/h11-13,23-25,33-34,38,42,46-48H,6-10,15-16H2,1-5H3

> <INCHI_KEY>
OHORAXYXCAQZNK-UHFFFAOYSA-N

> <FORMULA>
C40H42N4O9S

> <MOLECULAR_WEIGHT>
754.86

> <EXACT_MASS>
754.267250122

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
77.9492307633137

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-27-oxo-3',4'-dihydro-2'H-17,28-dioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaene-12-carbonitrile

> <JCHEM_LOGP>
3.698406876

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.961720343195841

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.05282948214995

> <JCHEM_PKA_STRONGEST_BASIC>
4.963930811248677

> <JCHEM_POLAR_SURFACE_AREA>
174.04999999999998

> <JCHEM_REFRACTIVITY>
200.91629999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-27-oxo-3',4'-dihydro-2'H-17,28-dioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaene-12-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      17.652   9.379   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      16.222   8.807   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.002   7.283   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.572   6.711   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.352   5.187   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.562   4.234   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.992   4.806   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.212   6.330   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      18.642   6.902   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      15.342   2.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.912   2.139   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      12.702   3.091   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      12.922   4.616   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.643   3.759   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0      10.104   3.819   0.000  0.00  0.00           S+0
HETATM   16  C   UNK     0       8.894   4.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.475   6.253   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.999   6.205   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.425   4.546   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.411   3.363   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.351   3.442   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.544   7.259   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.590   7.855   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.076   8.705   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.937   8.454   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.007   7.698   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.287   8.555   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.826   8.495   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.036   7.543   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.455   6.061   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.993   6.001   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      10.138   7.177   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       9.492   8.576   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.537   9.707   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      11.581  10.839   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       8.047   9.108   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.649   8.462   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.117   7.017   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.583   7.157   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.695   5.899   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.161   6.039   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.341   4.500   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.453   3.242   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.919   3.382   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.874   4.361   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.744   3.314   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.762   5.619   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.207   5.087   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.606   5.732   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       8.630   7.117   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       9.911   6.262   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.241  10.406   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.860  11.086   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.786   9.982   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    5   14   30                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   49                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   54                                                  
CONECT   25   24   26   52                                                  
CONECT   26   25   17   27                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   13   31                                                  
CONECT   31   30                                                            
CONECT   32   27   33   49                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   50                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   38   48                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48   16   32                                                  
CONECT   50   48   36   51                                                  
CONECT   51   50                                                            
CONECT   52   25   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   24                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₂N₄O₉S

Average Mass

754.8600 Da

Monoisotopic Mass

754.26725 Da

IUPAC Name

22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-27-oxo-3',4'-dihydro-2'H-17,28-dioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaene-12-carbonitrile

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(CCNC22CSC3C4C5N(C)C(CC6=CC(O)=C(OC)C(O)=C56)C(C#N)N4C(COC2=O)C2=C4OCCC4=C(C)C(C(C)=O)=C32)C=C1O

InChI Identifier

InChI=1S/C40H42N4O9S/c1-17-21-7-9-52-36(21)31-25-15-53-39(49)40(22-13-28(50-4)26(46)11-19(22)6-8-42-40)16-54-38(32(31)29(17)18(2)45)34-33-30-20(12-27(47)37(51-5)35(30)48)10-23(43(33)3)24(14-41)44(25)34/h11-13,23-25,33-34,38,42,46-48H,6-10,15-16H2,1-5H3

InChI Key

OHORAXYXCAQZNK-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
Ecteinascidia thurstoni	LOTUS Database	35616633
Ecteinascidia turbinata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzazocines. These are organic compounds containing the benzazocine ring system, which consists of a benzene ring bound to an azocine ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzazocines

Direct Parent

Benzazocines

Alternative Parents

Substituents

Benzazocine
Tetrahydroisoquinoline
Alpha-amino acid or derivatives
Acetophenone
Coumaran
Phenol ether
Aryl ketone
Aryl alkyl ketone
Anisole
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
N-methylpiperazine
N-alkylpiperazine
Alkyl aryl ether
Aralkylamine
Piperazine
1,4-diazinane
Tertiary aliphatic amine
Tertiary amine
Alpha-aminonitrile
Lactone
Ketone
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Secondary aliphatic amine
Azacycle
Ether
Organoheterocyclic compound
Dialkylthioether
Monocarboxylic acid or derivatives
Carbonitrile
Nitrile
Polyol
Secondary amine
Thioether
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Cyanide
Amine
Organic oxide
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	3.7	ChemAxon
pKa (Strongest Acidic)	9.05	ChemAxon
pKa (Strongest Basic)	4.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	174.05 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	200.92 m³·mol⁻¹	ChemAxon
Polarizability	77.95 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	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

20560179

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23412497

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-27-oxo-3',4'-dihydro-2'h-17,28-dioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaene-12-carbonitrile (NP0198425)

MOL for NP0198425 (22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-27-oxo-3',4'-dihydro-2'h-17,28-dioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaene-12-carbonitrile)

3D MOL for NP0198425 (22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-27-oxo-3',4'-dihydro-2'h-17,28-dioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaene-12-carbonitrile)

3D SDF for NP0198425 (22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-27-oxo-3',4'-dihydro-2'h-17,28-dioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaene-12-carbonitrile)

3D-SDF for NP0198425 (22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-27-oxo-3',4'-dihydro-2'h-17,28-dioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaene-12-carbonitrile)

PDB for NP0198425 (22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-27-oxo-3',4'-dihydro-2'h-17,28-dioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaene-12-carbonitrile)

3D PDB for NP0198425 (22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-27-oxo-3',4'-dihydro-2'h-17,28-dioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaene-12-carbonitrile)

SMILES for NP0198425 (22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-27-oxo-3',4'-dihydro-2'h-17,28-dioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaene-12-carbonitrile)

INCHI for NP0198425 (22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-27-oxo-3',4'-dihydro-2'h-17,28-dioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaene-12-carbonitrile)

Structure for NP0198425 (22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-27-oxo-3',4'-dihydro-2'h-17,28-dioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaene-12-carbonitrile)

3D Structure for NP0198425 (22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-27-oxo-3',4'-dihydro-2'h-17,28-dioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaene-12-carbonitrile)