Showing NP-Card for (2’E)-(3S,6R,14R)-3β-trans-p-coumaroyloxy-6β-hydroxyolean-12-en-27-oic (NP0331674)
Record Information | ||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||
Created at | 2023-06-08 16:07:55 UTC | |||||||||||||||
Updated at | 2024-05-13 01:10:37 UTC | |||||||||||||||
NP-MRD ID | NP0331674 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | (2’E)-(3S,6R,14R)-3β-trans-p-coumaroyloxy-6β-hydroxyolean-12-en-27-oic | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0331674 ((2’E)-(3S,6R,14R)-3β-trans-p-coumaroyloxy-6β-hydroxyolean-12-en-27-oic)Mrv1652306082318072D 45 50 0 0 1 0 999 V2000 5.2520 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9337 1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8522 1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 -1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4733 -0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8569 2.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 9 19 2 0 0 0 0 7 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 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 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 29 37 1 0 0 0 0 26 38 1 6 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 26 41 1 0 0 0 0 31 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 1 0 0 0 25 45 1 0 0 0 0 2 45 1 0 0 0 0 M END 3D MOL for NP0331674 ((2’E)-(3S,6R,14R)-3β-trans-p-coumaroyloxy-6β-hydroxyolean-12-en-27-oic)3D SDF for NP0331674 ((2’E)-(3S,6R,14R)-3β-trans-p-coumaroyloxy-6β-hydroxyolean-12-en-27-oic)Mrv1652306082318072D 45 50 0 0 1 0 999 V2000 5.2520 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9337 1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8522 1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 -1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4733 -0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8569 2.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 12 18 1 0 0 0 0 9 19 2 0 0 0 0 7 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 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 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 29 37 1 0 0 0 0 26 38 1 6 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 26 41 1 0 0 0 0 31 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 1 0 0 0 25 45 1 0 0 0 0 2 45 1 0 0 0 0 M END > <DATABASE_ID> NP0331674 > <DATABASE_NAME> NP-MRD > <SMILES> CC1(C)CC[C@]2(C)CC[C@]3(C(O)=O)C(=CCC4[C@@]5(C)CC[C@H](OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)C5[C@H](O)C[C@@]34C)C2C1 > <INCHI_IDENTIFIER> InChI=1S/C39H54O6/c1-34(2)18-19-36(5)20-21-39(33(43)44)26(27(36)22-34)13-14-29-37(6)17-16-30(35(3,4)32(37)28(41)23-38(29,39)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,27-30,32,40-41H,14,16-23H2,1-7H3,(H,43,44)/b15-10+/t27?,28-,29?,30+,32?,36-,37-,38-,39-/m1/s1 > <INCHI_KEY> NCFBDPNWFPFYAD-VLNCJBAMSA-N > <FORMULA> C39H54O6 > <MOLECULAR_WEIGHT> 618.855 > <EXACT_MASS> 618.392039459 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 99 > <JCHEM_AVERAGE_POLARIZABILITY> 72.15720631624609 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4aR,6aR,6bR,8R,10S,12aR)-8-hydroxy-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,4a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-6a-carboxylic acid > <JCHEM_LOGP> 8.016394032666668 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 9.398620732579424 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.650748168139404 > <JCHEM_PKA_STRONGEST_BASIC> -2.8460947008348967 > <JCHEM_POLAR_SURFACE_AREA> 104.06 > <JCHEM_REFRACTIVITY> 176.7656 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (4aR,6aR,6bR,8R,10S,12aR)-8-hydroxy-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-6a-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0331674 ((2’E)-(3S,6R,14R)-3β-trans-p-coumaroyloxy-6β-hydroxyolean-12-en-27-oic)PDB for NP0331674 ((2’E)-(3S,6R,14R)-3β-trans-p-coumaroyloxy-6β-hydroxyolean-12-en-27-oic)HEADER PROTEIN 08-JUN-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 08-JUN-23 0 HETATM 1 O UNK 0 9.804 4.771 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 9.034 3.437 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.804 2.104 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 11.344 2.104 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 11.076 3.620 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 12.791 2.630 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 12.114 0.770 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 13.654 0.770 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 14.424 -0.564 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 15.964 -0.564 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 16.734 0.770 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 18.274 0.770 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 19.044 2.104 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 20.584 2.104 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 21.354 0.770 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 22.894 0.770 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 20.584 -0.564 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 19.044 -0.564 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 13.654 -1.897 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 11.344 -0.564 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 9.804 -0.564 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 9.034 0.770 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 8.264 -0.564 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 4.414 3.437 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 2.874 3.437 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 1.334 3.437 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 0.831 -2.080 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.883 -1.090 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 5.184 4.771 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 7.200 4.343 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 6.885 3.635 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 7.494 3.437 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 45 CONECT 3 2 4 22 CONECT 4 3 5 6 7 CONECT 5 4 CONECT 6 4 CONECT 7 4 8 20 CONECT 8 7 9 CONECT 9 8 10 19 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 18 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 12 CONECT 19 9 CONECT 20 7 21 CONECT 21 20 22 CONECT 22 21 3 23 24 CONECT 23 22 CONECT 24 22 25 43 CONECT 25 24 26 44 45 CONECT 26 25 27 38 41 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 31 37 CONECT 30 29 CONECT 31 29 32 41 CONECT 32 31 33 CONECT 33 32 34 35 36 CONECT 34 33 CONECT 35 33 CONECT 36 33 37 CONECT 37 36 29 CONECT 38 26 39 40 CONECT 39 38 CONECT 40 38 CONECT 41 26 31 42 CONECT 42 41 43 CONECT 43 42 24 CONECT 44 25 CONECT 45 25 2 MASTER 0 0 0 0 0 0 0 0 45 0 100 0 END 3D PDB for NP0331674 ((2’E)-(3S,6R,14R)-3β-trans-p-coumaroyloxy-6β-hydroxyolean-12-en-27-oic)SMILES for NP0331674 ((2’E)-(3S,6R,14R)-3β-trans-p-coumaroyloxy-6β-hydroxyolean-12-en-27-oic)CC1(C)CC[C@]2(C)CC[C@]3(C(O)=O)C(=CCC4[C@@]5(C)CC[C@H](OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)C5[C@H](O)C[C@@]34C)C2C1 INCHI for NP0331674 ((2’E)-(3S,6R,14R)-3β-trans-p-coumaroyloxy-6β-hydroxyolean-12-en-27-oic)InChI=1S/C39H54O6/c1-34(2)18-19-36(5)20-21-39(33(43)44)26(27(36)22-34)13-14-29-37(6)17-16-30(35(3,4)32(37)28(41)23-38(29,39)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,27-30,32,40-41H,14,16-23H2,1-7H3,(H,43,44)/b15-10+/t27?,28-,29?,30+,32?,36-,37-,38-,39-/m1/s1 Structure for NP0331674 ((2’E)-(3S,6R,14R)-3β-trans-p-coumaroyloxy-6β-hydroxyolean-12-en-27-oic)3D Structure for NP0331674 ((2’E)-(3S,6R,14R)-3β-trans-p-coumaroyloxy-6β-hydroxyolean-12-en-27-oic) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C39H54O6 | |||||||||||||||
Average Mass | 618.8550 Da | |||||||||||||||
Monoisotopic Mass | 618.39204 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | CC1(C)CC[C@]2(C)CC[C@]3(C(O)=O)C(=CCC4[C@@]5(C)CC[C@H](OC(=O)\C=C\C6=CC=C(O)C=C6)C(C)(C)C5[C@H](O)C[C@@]34C)C2C1 | |||||||||||||||
InChI Identifier | InChI=1S/C39H54O6/c1-34(2)18-19-36(5)20-21-39(33(43)44)26(27(36)22-34)13-14-29-37(6)17-16-30(35(3,4)32(37)28(41)23-38(29,39)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,27-30,32,40-41H,14,16-23H2,1-7H3,(H,43,44)/b15-10+/t27?,28-,29?,30+,32?,36-,37-,38-,39-/m1/s1 | |||||||||||||||
InChI Key | NCFBDPNWFPFYAD-VLNCJBAMSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
| ||||||||||||||||
Predicted Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
Species | ||||||||||||||||
Species of Origin |
| |||||||||||||||
Chemical Taxonomy | ||||||||||||||||
Classification | Not classified | |||||||||||||||
Physical Properties | ||||||||||||||||
State | Not Available | |||||||||||||||
Experimental Properties |
| |||||||||||||||
Predicted Properties |
| |||||||||||||||
External Links | ||||||||||||||||
External Links | Not Available | |||||||||||||||
References | ||||||||||||||||
General References |
|