NP-MRD: Showing NP-Card for (1r,3s,10s,15s,16r,18s,25s,30s)-6,21-diisopropyl-10,14,14,25,29,29-hexamethyl-2,17-dioxaheptacyclo[16.12.0.0³,¹⁶.0⁴,⁹.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁰]triaconta-4,6,8,19(24),20,22-hexaene-7,22-diol (NP0210740)

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Record Information

Version

2.0

Created at

2022-09-05 08:41:24 UTC

Updated at

2022-09-05 08:41:24 UTC

NP-MRD ID

NP0210740

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,10s,15s,16r,18s,25s,30s)-6,21-diisopropyl-10,14,14,25,29,29-hexamethyl-2,17-dioxaheptacyclo[16.12.0.0³,¹⁶.0⁴,⁹.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁰]triaconta-4,6,8,19(24),20,22-hexaene-7,22-diol

Description

(1R,3S,10S,15S,16R,18S,25S,30S)-10,14,14,25,29,29-hexamethyl-6,21-bis(propan-2-yl)-2,17-dioxaheptacyclo[16.12.0.0³,¹⁶.0⁴,⁹.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁰]Triaconta-4,6,8,19,21,23-hexaene-7,22-diol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (1r,3s,10s,15s,16r,18s,25s,30s)-6,21-diisopropyl-10,14,14,25,29,29-hexamethyl-2,17-dioxaheptacyclo[16.12.0.0³,¹⁶.0⁴,⁹.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁰]triaconta-4,6,8,19(24),20,22-hexaene-7,22-diol is found in Cryptomeria japonica. Based on a literature review very few articles have been published on (1R,3S,10S,15S,16R,18S,25S,30S)-10,14,14,25,29,29-hexamethyl-6,21-bis(propan-2-yl)-2,17-dioxaheptacyclo[16.12.0.0³,¹⁶.0⁴,⁹.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁰]Triaconta-4,6,8,19,21,23-hexaene-7,22-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052210412D          

 44 50  0  0  1  0            999 V2000
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958    3.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958    2.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0638    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8888    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3638    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3638   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3013   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2568   -2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3013   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8888   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  6  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
 16 18  1  0  0  0  0
 19 16  1  6  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 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
 23 32  1  0  0  0  0
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 33 34  1  6  0  0  0
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 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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 38 40  1  0  0  0  0
 41 38  1  6  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  1  0  0  0
 44 43  1  1  0  0  0
  6 44  1  0  0  0  0
 20 44  1  0  0  0  0
M  END

     RDKit          3D

100106  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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  2  4  1  0
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 24 23  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
  9  4  1  0
 19 11  1  0
 44 20  1  0
 33 41  1  0
 23 32  1  0
 44  6  1  0
 23 22  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  5 52  1  0
  8 53  1  0
 10 54  1  0
 12 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 15 63  1  0
 17 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  6
 20 71  1  1
 22 72  1  1
 42 99  1  1
 44100  1  1
 41 98  1  6
 39 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  0
 40 96  1  0
 40 97  1  0
 37 90  1  0
 37 91  1  0
 36 88  1  0
 36 89  1  0
 35 86  1  0
 35 87  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 31 82  1  0
 30 81  1  0
 24 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 27 77  1  0
 28 78  1  0
 28 79  1  0
 28 80  1  0
M  END


  Mrv1652309052210412D          

 44 50  0  0  1  0            999 V2000
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958    3.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958    2.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0638    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8888    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2568   -2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2568   -1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8888   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  6  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
 16 18  1  0  0  0  0
 19 16  1  6  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 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
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 41 38  1  6  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  1  0  0  0
 44 43  1  1  0  0  0
  6 44  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0210740

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=CC2=C(C=C1O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H]1O[C@@H]3[C@H](O[C@@H]21)[C@H]1C(C)(C)CCC[C@]1(C)C1=CC(O)=C(C=C31)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O4/c1-21(2)23-17-25-27(19-29(23)41)39(9)15-11-13-37(5,6)35(39)33-31(25)43-34-32(44-33)26-18-24(22(3)4)30(42)20-28(26)40(10)16-12-14-38(7,8)36(34)40/h17-22,31-36,41-42H,11-16H2,1-10H3/t31-,32-,33-,34-,35-,36-,39+,40+/m0/s1

> <INCHI_KEY>
JZYNFCPCWFSNOL-AQPRZTTHSA-N

> <FORMULA>
C40H56O4

> <MOLECULAR_WEIGHT>
600.884

> <EXACT_MASS>
600.417860283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
69.560060392626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,10S,15S,16R,18S,25S,30S)-10,14,14,25,29,29-hexamethyl-6,21-bis(propan-2-yl)-2,17-dioxaheptacyclo[16.12.0.0^{3,16}.0^{4,9}.0^{10,15}.0^{19,24}.0^{25,30}]triaconta-4,6,8,19(24),20,22-hexaene-7,22-diol

> <JCHEM_LOGP>
10.374898871333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.271521911796237

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.66946192046828

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9383135418334514

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
177.9952

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,10S,15S,16R,18S,25S,30S)-6,21-diisopropyl-10,14,14,25,29,29-hexamethyl-2,17-dioxaheptacyclo[16.12.0.0^{3,16}.0^{4,9}.0^{10,15}.0^{19,24}.0^{25,30}]triaconta-4,6,8,19(24),20,22-hexaene-7,22-diol

> <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       6.256  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.796  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.566  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.566  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.106  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.876   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.106   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.566   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.796   0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.256   0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.876   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.106   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.876   6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.416   6.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.186   4.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.365   5.761   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.365   3.781   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.416   3.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.186   2.104   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.726   2.104   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.496   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.036   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.806   2.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.346   2.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.116   3.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.346   4.771   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.656   3.437   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.116   0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      21.656   0.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      19.346  -0.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.806  -0.564   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.036  -1.897   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.576  -1.897   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.806  -3.231   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.036  -4.565   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.496  -4.565   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.726  -3.231   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.546  -4.221   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.546  -2.241   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.496  -1.897   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.726  -0.564   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.186  -0.564   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.416   0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   44                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9                                                            
CONECT   11    7   12   13   19                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   11   20                                                  
CONECT   20   19   21   44                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   42                                                  
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   25   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   23   33                                                  
CONECT   33   32   34   35   41                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   33   42                                                  
CONECT   42   41   22   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43    6   20                                                  
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆O₄

Average Mass

600.8840 Da

Monoisotopic Mass

600.41786 Da

IUPAC Name

(1R,3S,10S,15S,16R,18S,25S,30S)-10,14,14,25,29,29-hexamethyl-6,21-bis(propan-2-yl)-2,17-dioxaheptacyclo[16.12.0.0^{3,16}.0^{4,9}.0^{10,15}.0^{19,24}.0^{25,30}]triaconta-4,6,8,19(24),20,22-hexaene-7,22-diol

Traditional Name

(1R,3S,10S,15S,16R,18S,25S,30S)-6,21-diisopropyl-10,14,14,25,29,29-hexamethyl-2,17-dioxaheptacyclo[16.12.0.0^{3,16}.0^{4,9}.0^{10,15}.0^{19,24}.0^{25,30}]triaconta-4,6,8,19(24),20,22-hexaene-7,22-diol

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC2=C(C=C1O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H]1O[C@@H]3[C@H](O[C@@H]21)[C@H]1C(C)(C)CCC[C@]1(C)C1=CC(O)=C(C=C31)C(C)C

InChI Identifier

InChI=1S/C40H56O4/c1-21(2)23-17-25-27(19-29(23)41)39(9)15-11-13-37(5,6)35(39)33-31(25)43-34-32(44-33)26-18-24(22(3)4)30(42)20-28(26)40(10)16-12-14-38(7,8)36(34)40/h17-22,31-36,41-42H,11-16H2,1-10H3/t31-,32-,33-,34-,35-,36-,39+,40+/m0/s1

InChI Key

JZYNFCPCWFSNOL-AQPRZTTHSA-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
Cryptomeria japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Phenanthrene
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Para-dioxane
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	10.37	ChemAxon
pKa (Strongest Acidic)	9.67	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	178 m³·mol⁻¹	ChemAxon
Polarizability	69.56 Å³	ChemAxon
Number of Rings	7	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

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

162954916

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,10s,15s,16r,18s,25s,30s)-6,21-diisopropyl-10,14,14,25,29,29-hexamethyl-2,17-dioxaheptacyclo[16.12.0.0³,¹⁶.0⁴,⁹.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁰]triaconta-4,6,8,19(24),20,22-hexaene-7,22-diol (NP0210740)

MOL for NP0210740 ((1r,3s,10s,15s,16r,18s,25s,30s)-6,21-diisopropyl-10,14,14,25,29,29-hexamethyl-2,17-dioxaheptacyclo[16.12.0.0³,¹⁶.0⁴,⁹.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁰]triaconta-4,6,8,19(24),20,22-hexaene-7,22-diol)

3D MOL for NP0210740 ((1r,3s,10s,15s,16r,18s,25s,30s)-6,21-diisopropyl-10,14,14,25,29,29-hexamethyl-2,17-dioxaheptacyclo[16.12.0.0³,¹⁶.0⁴,⁹.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁰]triaconta-4,6,8,19(24),20,22-hexaene-7,22-diol)

3D SDF for NP0210740 ((1r,3s,10s,15s,16r,18s,25s,30s)-6,21-diisopropyl-10,14,14,25,29,29-hexamethyl-2,17-dioxaheptacyclo[16.12.0.0³,¹⁶.0⁴,⁹.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁰]triaconta-4,6,8,19(24),20,22-hexaene-7,22-diol)

3D-SDF for NP0210740 ((1r,3s,10s,15s,16r,18s,25s,30s)-6,21-diisopropyl-10,14,14,25,29,29-hexamethyl-2,17-dioxaheptacyclo[16.12.0.0³,¹⁶.0⁴,⁹.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁰]triaconta-4,6,8,19(24),20,22-hexaene-7,22-diol)

PDB for NP0210740 ((1r,3s,10s,15s,16r,18s,25s,30s)-6,21-diisopropyl-10,14,14,25,29,29-hexamethyl-2,17-dioxaheptacyclo[16.12.0.0³,¹⁶.0⁴,⁹.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁰]triaconta-4,6,8,19(24),20,22-hexaene-7,22-diol)

3D PDB for NP0210740 ((1r,3s,10s,15s,16r,18s,25s,30s)-6,21-diisopropyl-10,14,14,25,29,29-hexamethyl-2,17-dioxaheptacyclo[16.12.0.0³,¹⁶.0⁴,⁹.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁰]triaconta-4,6,8,19(24),20,22-hexaene-7,22-diol)

SMILES for NP0210740 ((1r,3s,10s,15s,16r,18s,25s,30s)-6,21-diisopropyl-10,14,14,25,29,29-hexamethyl-2,17-dioxaheptacyclo[16.12.0.0³,¹⁶.0⁴,⁹.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁰]triaconta-4,6,8,19(24),20,22-hexaene-7,22-diol)

INCHI for NP0210740 ((1r,3s,10s,15s,16r,18s,25s,30s)-6,21-diisopropyl-10,14,14,25,29,29-hexamethyl-2,17-dioxaheptacyclo[16.12.0.0³,¹⁶.0⁴,⁹.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁰]triaconta-4,6,8,19(24),20,22-hexaene-7,22-diol)

Structure for NP0210740 ((1r,3s,10s,15s,16r,18s,25s,30s)-6,21-diisopropyl-10,14,14,25,29,29-hexamethyl-2,17-dioxaheptacyclo[16.12.0.0³,¹⁶.0⁴,⁹.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁰]triaconta-4,6,8,19(24),20,22-hexaene-7,22-diol)

3D Structure for NP0210740 ((1r,3s,10s,15s,16r,18s,25s,30s)-6,21-diisopropyl-10,14,14,25,29,29-hexamethyl-2,17-dioxaheptacyclo[16.12.0.0³,¹⁶.0⁴,⁹.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁰]triaconta-4,6,8,19(24),20,22-hexaene-7,22-diol)