NP-MRD: Showing NP-Card for (3s,6s,9s,12s,19s,24as)-10,13-dihydroxy-3,6,9,19-tetraisopropyl-2,8-dimethyl-12-(2-methylpropyl)-15-(pent-4-yn-1-yl)-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[1,2-d]1,10-dioxa-4,7,13,16,19-pentaazacyclodocosane-1,4,7,17,20-pentone (NP0216637)

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Record Information

Version

2.0

Created at

2022-09-05 16:40:54 UTC

Updated at

2022-09-05 16:40:54 UTC

NP-MRD ID

NP0216637

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,9s,12s,19s,24as)-10,13-dihydroxy-3,6,9,19-tetraisopropyl-2,8-dimethyl-12-(2-methylpropyl)-15-(pent-4-yn-1-yl)-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[1,2-d]1,10-dioxa-4,7,13,16,19-pentaazacyclodocosane-1,4,7,17,20-pentone

Description

Dolastatin 17 belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. (3s,6s,9s,12s,19s,24as)-10,13-dihydroxy-3,6,9,19-tetraisopropyl-2,8-dimethyl-12-(2-methylpropyl)-15-(pent-4-yn-1-yl)-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[1,2-d]1,10-dioxa-4,7,13,16,19-pentaazacyclodocosane-1,4,7,17,20-pentone is found in Dolabella auricularia. Based on a literature review very few articles have been published on Dolastatin 17.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052218402D          

 55 56  0  0  1  0            999 V2000
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0586   -1.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727   -2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5577   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727   -3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3941   -5.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1947   -6.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  1  4  0  0  0
 45 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 48 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 55  6  1  4  0  0  0
M  END

     RDKit          3D

122123  0  0  0  0  0  0  0  0999 V2000
    3.9829    6.0922   -1.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4412    5.4380   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152    4.6586    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985    3.2373    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143    3.1958    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646    1.7605    0.2947 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9413    1.9566    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    2.5986   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336    2.5152   -1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413    3.2552   -0.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613    4.0932    0.3772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2761    5.2343    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879    6.1530    1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275    6.0157   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008    4.6852    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297    5.8256   -0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039    3.9977    0.4553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1379    4.4753    0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4200    3.6757    2.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864    2.2863    1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596    2.5537    0.5671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0682    1.9322   -0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542    2.6928   -1.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833    0.5609   -0.9763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450    0.2511   -2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -0.5122   -0.0843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1825   -1.2566    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8250   -2.1788   -0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1062   -1.8948    1.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6636   -2.9599    0.9257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2361   -4.2335    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054   -5.3747    1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -4.5193   -1.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -3.0124    1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495   -2.2886    2.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013   -3.5986    1.1802 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -4.5480    2.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -3.4404    0.0768 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8296   -4.5504   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   -5.9312   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854   -4.4351   -1.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   -2.0993   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232   -1.9019   -1.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140   -1.1472   -0.3077 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959   -0.9988    0.5859 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9807   -0.5471   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5287   -1.4396   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8277   -0.8393   -1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014   -2.8144   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8034    2.7962   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5284    0.9167    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598    2.4986    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1638    6.8257    1.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9545    6.2542   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994    5.5457    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4689   -5.2276    2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250   -5.3753    1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263   -6.3679    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012   -4.8399   -1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052218402D          

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  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 48 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 55  6  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0216637

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1N=C(O)[C@H](C(C)C)N(C)C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)CC(CCCC#C)N=C1O)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H67N5O9/c1-14-15-16-18-28-22-31(47)54-35(27(10)11)40(52)46-20-17-19-30(46)38(50)45(13)33(25(6)7)41(53)55-34(26(8)9)39(51)44(12)32(24(4)5)37(49)43-29(21-23(2)3)36(48)42-28/h1,23-30,32-35H,15-22H2,2-13H3,(H,42,48)(H,43,49)/t28?,29-,30-,32-,33-,34-,35-/m0/s1

> <INCHI_KEY>
PQCVTDKYKTYMKH-ALIBGCAMSA-N

> <FORMULA>
C41H67N5O9

> <MOLECULAR_WEIGHT>
774.013

> <EXACT_MASS>
773.493878757

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
85.11055276749528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,19S,24aS)-10,13-dihydroxy-2,8-dimethyl-12-(2-methylpropyl)-15-(pent-4-yn-1-yl)-3,6,9,19-tetrakis(propan-2-yl)-1H,2H,3H,4H,6H,7H,8H,9H,12H,15H,16H,17H,19H,20H,22H,23H,24H,24aH-pyrrolo[1,2-d]1,10-dioxa-4,7,13,16,19-pentaazacyclodocosane-1,4,7,17,20-pentone

> <JCHEM_LOGP>
4.926678968211134

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.370193461518458

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.401142888958506

> <JCHEM_PKA_STRONGEST_BASIC>
5.025414970020527

> <JCHEM_POLAR_SURFACE_AREA>
178.70999999999998

> <JCHEM_REFRACTIVITY>
206.7770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,19S,24aS)-10,13-dihydroxy-3,6,9,19-tetraisopropyl-2,8-dimethyl-12-(2-methylpropyl)-15-(pent-4-yn-1-yl)-3H,6H,9H,12H,15H,16H,19H,22H,23H,24H,24aH-pyrrolo[1,2-d]1,10-dioxa-4,7,13,16,19-pentaazacyclodocosane-1,4,7,17,20-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.909  -3.374   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      17.338  -5.390   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      18.802  -4.914   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.708  -6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.802  -7.406   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      16.004  -9.240   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004 -10.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.536 -10.941   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      15.297 -12.957   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      10.669 -13.860   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0       8.002 -12.320   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   55  N   UNK     0      10.669  -9.240   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   55                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   33   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   45                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   41   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   48   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    6                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₇N₅O₉

Average Mass

774.0130 Da

Monoisotopic Mass

773.49388 Da

IUPAC Name

(3S,6S,9S,12S,19S,24aS)-10,13-dihydroxy-2,8-dimethyl-12-(2-methylpropyl)-15-(pent-4-yn-1-yl)-3,6,9,19-tetrakis(propan-2-yl)-1H,2H,3H,4H,6H,7H,8H,9H,12H,15H,16H,17H,19H,20H,22H,23H,24H,24aH-pyrrolo[1,2-d]1,10-dioxa-4,7,13,16,19-pentaazacyclodocosane-1,4,7,17,20-pentone

Traditional Name

(3S,6S,9S,12S,19S,24aS)-10,13-dihydroxy-3,6,9,19-tetraisopropyl-2,8-dimethyl-12-(2-methylpropyl)-15-(pent-4-yn-1-yl)-3H,6H,9H,12H,15H,16H,19H,22H,23H,24H,24aH-pyrrolo[1,2-d]1,10-dioxa-4,7,13,16,19-pentaazacyclodocosane-1,4,7,17,20-pentone

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1N=C(O)[C@H](C(C)C)N(C)C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)CC(CCCC#C)N=C1O)C(C)C)C(C)C

InChI Identifier

InChI=1S/C41H67N5O9/c1-14-15-16-18-28-22-31(47)54-35(27(10)11)40(52)46-20-17-19-30(46)38(50)45(13)33(25(6)7)41(53)55-34(26(8)9)39(51)44(12)32(24(4)5)37(49)43-29(21-23(2)3)36(48)42-28/h1,23-30,32-35H,15-22H2,2-13H3,(H,42,48)(H,43,49)/t28?,29-,30-,32-,33-,34-,35-/m0/s1

InChI Key

PQCVTDKYKTYMKH-ALIBGCAMSA-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
Dolabella auricularia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Carboxylic acid derivative
Acetylide
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen 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
logP	4.93	ChemAxon
pKa (Strongest Acidic)	2.4	ChemAxon
pKa (Strongest Basic)	5.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	178.71 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	206.78 m³·mol⁻¹	ChemAxon
Polarizability	85.11 Å³	ChemAxon
Number of Rings	2	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

9018217

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10842922

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,6s,9s,12s,19s,24as)-10,13-dihydroxy-3,6,9,19-tetraisopropyl-2,8-dimethyl-12-(2-methylpropyl)-15-(pent-4-yn-1-yl)-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[1,2-d]1,10-dioxa-4,7,13,16,19-pentaazacyclodocosane-1,4,7,17,20-pentone (NP0216637)

MOL for NP0216637 ((3s,6s,9s,12s,19s,24as)-10,13-dihydroxy-3,6,9,19-tetraisopropyl-2,8-dimethyl-12-(2-methylpropyl)-15-(pent-4-yn-1-yl)-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[1,2-d]1,10-dioxa-4,7,13,16,19-pentaazacyclodocosane-1,4,7,17,20-pentone)

3D MOL for NP0216637 ((3s,6s,9s,12s,19s,24as)-10,13-dihydroxy-3,6,9,19-tetraisopropyl-2,8-dimethyl-12-(2-methylpropyl)-15-(pent-4-yn-1-yl)-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[1,2-d]1,10-dioxa-4,7,13,16,19-pentaazacyclodocosane-1,4,7,17,20-pentone)

3D SDF for NP0216637 ((3s,6s,9s,12s,19s,24as)-10,13-dihydroxy-3,6,9,19-tetraisopropyl-2,8-dimethyl-12-(2-methylpropyl)-15-(pent-4-yn-1-yl)-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[1,2-d]1,10-dioxa-4,7,13,16,19-pentaazacyclodocosane-1,4,7,17,20-pentone)

3D-SDF for NP0216637 ((3s,6s,9s,12s,19s,24as)-10,13-dihydroxy-3,6,9,19-tetraisopropyl-2,8-dimethyl-12-(2-methylpropyl)-15-(pent-4-yn-1-yl)-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[1,2-d]1,10-dioxa-4,7,13,16,19-pentaazacyclodocosane-1,4,7,17,20-pentone)

PDB for NP0216637 ((3s,6s,9s,12s,19s,24as)-10,13-dihydroxy-3,6,9,19-tetraisopropyl-2,8-dimethyl-12-(2-methylpropyl)-15-(pent-4-yn-1-yl)-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[1,2-d]1,10-dioxa-4,7,13,16,19-pentaazacyclodocosane-1,4,7,17,20-pentone)

3D PDB for NP0216637 ((3s,6s,9s,12s,19s,24as)-10,13-dihydroxy-3,6,9,19-tetraisopropyl-2,8-dimethyl-12-(2-methylpropyl)-15-(pent-4-yn-1-yl)-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[1,2-d]1,10-dioxa-4,7,13,16,19-pentaazacyclodocosane-1,4,7,17,20-pentone)

SMILES for NP0216637 ((3s,6s,9s,12s,19s,24as)-10,13-dihydroxy-3,6,9,19-tetraisopropyl-2,8-dimethyl-12-(2-methylpropyl)-15-(pent-4-yn-1-yl)-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[1,2-d]1,10-dioxa-4,7,13,16,19-pentaazacyclodocosane-1,4,7,17,20-pentone)

INCHI for NP0216637 ((3s,6s,9s,12s,19s,24as)-10,13-dihydroxy-3,6,9,19-tetraisopropyl-2,8-dimethyl-12-(2-methylpropyl)-15-(pent-4-yn-1-yl)-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[1,2-d]1,10-dioxa-4,7,13,16,19-pentaazacyclodocosane-1,4,7,17,20-pentone)

Structure for NP0216637 ((3s,6s,9s,12s,19s,24as)-10,13-dihydroxy-3,6,9,19-tetraisopropyl-2,8-dimethyl-12-(2-methylpropyl)-15-(pent-4-yn-1-yl)-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[1,2-d]1,10-dioxa-4,7,13,16,19-pentaazacyclodocosane-1,4,7,17,20-pentone)

3D Structure for NP0216637 ((3s,6s,9s,12s,19s,24as)-10,13-dihydroxy-3,6,9,19-tetraisopropyl-2,8-dimethyl-12-(2-methylpropyl)-15-(pent-4-yn-1-yl)-3h,6h,9h,12h,15h,16h,19h,22h,23h,24h,24ah-pyrrolo[1,2-d]1,10-dioxa-4,7,13,16,19-pentaazacyclodocosane-1,4,7,17,20-pentone)