Showing NP-Card for Gymnodimine (NP0334058)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-09 21:51:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-09 21:51:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0334058 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Gymnodimine | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Isolated from New Zealand oysters (Tiostrea chilensis) and the dinoflagellate Gymnodinium cf. Mikimotoi. Gymnodimine is found in mollusks. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0334058 (Gymnodimine)Mrv2104 05252300242D 45 49 0 0 1 0 999 V2000 7.5967 -0.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -4.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 -5.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5068 -3.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4593 -0.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9582 -1.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2410 -0.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6769 -0.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9255 -3.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2114 -4.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9618 -2.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8969 -0.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 -1.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 -1.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4816 -2.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2211 -2.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 -4.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9441 -0.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6662 -3.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4470 -1.7320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5460 -4.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1696 -2.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2675 -2.8272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3564 -2.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 -2.2116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3772 -4.0721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9016 -3.4958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7859 -0.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2220 -1.4220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8576 -4.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 -1.3594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4074 -0.3946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 -4.8670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 -4.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7304 -2.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0774 -3.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3220 0.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8951 -2.4178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 -2.1415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9959 -3.2145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3766 -1.7975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5979 -3.2771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7214 -3.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9523 -1.0382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 21 3 1 1 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 38 1 0 0 0 0 8 19 2 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 24 10 1 0 0 0 0 27 11 1 6 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 32 13 1 6 0 0 0 32 14 1 0 0 0 0 15 33 1 0 0 0 0 21 16 1 0 0 0 0 24 16 1 0 0 0 0 17 39 1 0 0 0 0 17 20 2 0 0 0 0 26 17 1 0 0 0 0 18 22 2 0 0 0 0 28 18 1 0 0 0 0 30 19 1 0 0 0 0 27 20 1 0 0 0 0 21 40 1 6 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 23 25 2 0 0 0 0 26 23 1 0 0 0 0 24 41 1 1 0 0 0 24 36 1 0 0 0 0 28 25 1 6 0 0 0 26 42 1 6 0 0 0 26 32 1 0 0 0 0 27 43 1 1 0 0 0 27 34 1 0 0 0 0 28 44 1 1 0 0 0 28 37 1 0 0 0 0 32 29 1 0 0 0 0 29 33 2 0 0 0 0 30 45 1 1 0 0 0 30 36 1 0 0 0 0 31 35 2 0 0 0 0 31 37 1 0 0 0 0 M END 3D SDF for NP0334058 (Gymnodimine)Mrv2104 05252300242D 45 49 0 0 1 0 999 V2000 7.5967 -0.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -4.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 -5.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5068 -3.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4593 -0.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9582 -1.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2410 -0.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6769 -0.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9255 -3.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2114 -4.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9618 -2.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8969 -0.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 -1.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 -1.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4816 -2.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2211 -2.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 -4.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9441 -0.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6662 -3.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4470 -1.7320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5460 -4.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1696 -2.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2675 -2.8272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3564 -2.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 -2.2116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3772 -4.0721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9016 -3.4958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7859 -0.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2220 -1.4220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8576 -4.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3367 -1.3594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4074 -0.3946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 -4.8670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 -4.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7304 -2.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0774 -3.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3220 0.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8951 -2.4178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7308 -2.1415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9959 -3.2145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3766 -1.7975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5979 -3.2771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7214 -3.5885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9523 -1.0382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 21 3 1 1 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 38 1 0 0 0 0 8 19 2 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 24 10 1 0 0 0 0 27 11 1 6 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 32 13 1 6 0 0 0 32 14 1 0 0 0 0 15 33 1 0 0 0 0 21 16 1 0 0 0 0 24 16 1 0 0 0 0 17 39 1 0 0 0 0 17 20 2 0 0 0 0 26 17 1 0 0 0 0 18 22 2 0 0 0 0 28 18 1 0 0 0 0 30 19 1 0 0 0 0 27 20 1 0 0 0 0 21 40 1 6 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 23 25 2 0 0 0 0 26 23 1 0 0 0 0 24 41 1 1 0 0 0 24 36 1 0 0 0 0 28 25 1 6 0 0 0 26 42 1 6 0 0 0 26 32 1 0 0 0 0 27 43 1 1 0 0 0 27 34 1 0 0 0 0 28 44 1 1 0 0 0 28 37 1 0 0 0 0 32 29 1 0 0 0 0 29 33 2 0 0 0 0 30 45 1 1 0 0 0 30 36 1 0 0 0 0 31 35 2 0 0 0 0 31 37 1 0 0 0 0 M END > <DATABASE_ID> NP0334058 > <DATABASE_NAME> NP-MRD > <SMILES> [H]\C1=C(C)\[C@]2([H])O[C@@]([H])(C[C@@]2([H])C)CC[C@]([H])(O)\C(C)=C([H])\[C@@]2([H])C(C)=C(CC[C@]22CCCN=C2CC1)[C@@]1([H])OC(=O)C(C)=C1 > <INCHI_IDENTIFIER> InChI=1S/C32H45NO4/c1-19-8-6-9-29-32(13-7-15-33-29)14-12-25(28-18-22(4)31(35)37-28)23(5)26(32)17-20(2)27(34)11-10-24-16-21(3)30(19)36-24/h8,17-18,21,24,26-28,30,34H,6-7,9-16H2,1-5H3/b19-8-,20-17+/t21-,24-,26+,27+,28+,30+,32-/m1/s1 > <INCHI_KEY> DVXZVCNEGRKLMW-JKEOJYGKSA-N > <FORMULA> C32H45NO4 > <MOLECULAR_WEIGHT> 507.715 > <EXACT_MASS> 507.334858933 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 82 > <JCHEM_AVERAGE_POLARIZABILITY> 59.643045706615396 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (5S)-5-[(1R,2Z,11S,16S,17E,19S,22R,24R)-19-hydroxy-2,15,18,24-tetramethyl-25-oxa-7-azatetracyclo[20.2.1.0^{6,11}.0^{11,16}]pentacosa-2,6,14,17-tetraen-14-yl]-3-methyl-2,5-dihydrofuran-2-one > <JCHEM_LOGP> 5.258651743242268 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 14.620312027560626 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.15271675679574 > <JCHEM_PKA_STRONGEST_BASIC> 8.505991078117972 > <JCHEM_POLAR_SURFACE_AREA> 68.12 > <JCHEM_REFRACTIVITY> 150.0324 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (5S)-5-[(1R,2Z,11S,16S,17E,19S,22R,24R)-19-hydroxy-2,15,18,24-tetramethyl-25-oxa-7-azatetracyclo[20.2.1.0^{6,11}.0^{11,16}]pentacosa-2,6,14,17-tetraen-14-yl]-3-methyl-5H-furan-2-one > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0334058 (Gymnodimine)HEADER PROTEIN 25-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 25-MAY-23 0 HETATM 1 C UNK 0 14.181 -0.190 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 7.614 -7.858 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 10.741 -2.397 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.954 -10.466 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 6.546 -6.795 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 10.191 -0.860 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 5.522 -2.099 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 11.650 -0.267 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 8.730 -1.544 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 12.928 -6.760 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 11.595 -7.579 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 3.662 -3.896 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 5.408 -0.795 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.535 -2.641 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 7.488 -2.307 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 12.099 -4.765 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 7.879 -5.401 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 4.090 -7.967 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 12.962 -1.132 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 8.710 -6.776 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 12.034 -3.233 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 2.886 -8.927 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 5.917 -5.390 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 13.566 -5.277 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.399 -5.241 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 6.838 -4.128 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 10.037 -7.601 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 3.550 -6.525 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 7.067 -0.661 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 13.481 -2.654 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 1.601 -8.078 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 6.228 -2.537 0.000 0.00 0.00 C+0 HETATM 33 N UNK 0 8.227 -0.737 0.000 0.00 0.00 N+0 HETATM 34 O UNK 0 9.626 -9.085 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 0.159 -8.619 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 14.430 -3.931 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 2.011 -6.594 0.000 0.00 0.00 O+0 HETATM 38 H UNK 0 11.801 1.265 0.000 0.00 0.00 H+0 HETATM 39 H UNK 0 9.138 -4.513 0.000 0.00 0.00 H+0 HETATM 40 H UNK 0 10.698 -3.998 0.000 0.00 0.00 H+0 HETATM 41 H UNK 0 14.926 -6.000 0.000 0.00 0.00 H+0 HETATM 42 H UNK 0 8.170 -3.355 0.000 0.00 0.00 H+0 HETATM 43 H UNK 0 10.449 -6.117 0.000 0.00 0.00 H+0 HETATM 44 H UNK 0 5.080 -6.699 0.000 0.00 0.00 H+0 HETATM 45 H UNK 0 14.844 -1.938 0.000 0.00 0.00 H+0 CONECT 1 19 CONECT 2 20 CONECT 3 21 CONECT 4 22 CONECT 5 23 CONECT 6 8 9 CONECT 7 13 15 CONECT 8 6 38 19 CONECT 9 6 29 CONECT 10 11 24 CONECT 11 10 27 CONECT 12 14 25 CONECT 13 7 32 CONECT 14 12 32 CONECT 15 7 33 CONECT 16 21 24 CONECT 17 39 20 26 CONECT 18 22 28 CONECT 19 1 8 30 CONECT 20 2 17 27 CONECT 21 3 16 40 30 CONECT 22 4 18 31 CONECT 23 5 25 26 CONECT 24 10 16 41 36 CONECT 25 12 23 28 CONECT 26 17 23 42 32 CONECT 27 11 20 43 34 CONECT 28 18 25 44 37 CONECT 29 9 32 33 CONECT 30 19 21 45 36 CONECT 31 22 35 37 CONECT 32 13 14 26 29 CONECT 33 15 29 CONECT 34 27 CONECT 35 31 CONECT 36 24 30 CONECT 37 28 31 CONECT 38 8 CONECT 39 17 CONECT 40 21 CONECT 41 24 CONECT 42 26 CONECT 43 27 CONECT 44 28 CONECT 45 30 MASTER 0 0 0 0 0 0 0 0 45 0 98 0 END SMILES for NP0334058 (Gymnodimine)[H]\C1=C(C)\[C@]2([H])O[C@@]([H])(C[C@@]2([H])C)CC[C@]([H])(O)\C(C)=C([H])\[C@@]2([H])C(C)=C(CC[C@]22CCCN=C2CC1)[C@@]1([H])OC(=O)C(C)=C1 INCHI for NP0334058 (Gymnodimine)InChI=1S/C32H45NO4/c1-19-8-6-9-29-32(13-7-15-33-29)14-12-25(28-18-22(4)31(35)37-28)23(5)26(32)17-20(2)27(34)11-10-24-16-21(3)30(19)36-24/h8,17-18,21,24,26-28,30,34H,6-7,9-16H2,1-5H3/b19-8-,20-17+/t21-,24-,26+,27+,28+,30+,32-/m1/s1 3D Structure for NP0334058 (Gymnodimine) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C32H45NO4 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 507.7150 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 507.33486 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5S)-5-[(1R,2Z,11S,16S,17E,19S,22R,24R)-19-hydroxy-2,15,18,24-tetramethyl-25-oxa-7-azatetracyclo[20.2.1.0^{6,11}.0^{11,16}]pentacosa-2,6,14,17-tetraen-14-yl]-3-methyl-2,5-dihydrofuran-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (5S)-5-[(1R,2Z,11S,16S,17E,19S,22R,24R)-19-hydroxy-2,15,18,24-tetramethyl-25-oxa-7-azatetracyclo[20.2.1.0^{6,11}.0^{11,16}]pentacosa-2,6,14,17-tetraen-14-yl]-3-methyl-5H-furan-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]\C1=C(C)\[C@]2([H])O[C@@]([H])(C[C@@]2([H])C)CC[C@]([H])(O)\C(C)=C([H])\[C@@]2([H])C(C)=C(CC[C@]22CCCN=C2CC1)[C@@]1([H])OC(=O)C(C)=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H45NO4/c1-19-8-6-9-29-32(13-7-15-33-29)14-12-25(28-18-22(4)31(35)37-28)23(5)26(32)17-20(2)27(34)11-10-24-16-21(3)30(19)36-24/h8,17-18,21,24,26-28,30,34H,6-7,9-16H2,1-5H3/b19-8-,20-17+/t21-,24-,26+,27+,28+,30+,32-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DVXZVCNEGRKLMW-JKEOJYGKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |