(2S,3S,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol

PubChem CID: 44559499

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL505676
Topological Polar Surface Area	177.0
Hydrogen Bond Donor Count	6.0
Inchi Key	XASDQEOMZDFLDT-QGYWBVHWSA-N
Rotatable Bond Count	4.0
Heavy Atom Count	51.0
Compound Name	(2S,3S,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol
Exact Mass	724.44
Formal Charge	0.0
Brenk Violation	True
Monoisotopic Mass	724.44
Isotope Atom Count	0.0
Molecular Complexity	1270.0
Hydrogen Bond Acceptor Count	12.0
Molecular Weight	724.9
Database Name	npass_chem_all;pubchem
Covalent Unit Count	1.0
Defined Atom Stereocenter Count	23.0
Iupac Name	(2S,3S,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol
Total Atom Stereocenter Count	23.0
Nih Violation	False
Total Bond Stereocenter Count	0.0
Inchi	InChI=1S/C39H64O12/c1-17-7-12-39(46-16-17)18(2)28-27(51-39)15-24-22-14-26(25-13-21(40)8-10-37(25,5)23(22)9-11-38(24,28)6)49-36-33(45)34(30(42)20(4)48-36)50-35-32(44)31(43)29(41)19(3)47-35/h17-36,40-45H,7-16H2,1-6H3/t17-,18+,19-,20-,21+,22-,23+,24+,25-,26+,27+,28+,29-,30-,31+,32+,33-,34+,35+,36+,37-,38+,39-/m1/s1
Smiles	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)O[C@H]8[C@H]([C@H]([C@@H]([C@H](O8)C)O)O)O)O)C)C)OC1
Xlogp	3.0
Is Pains	False
Defined Bond Stereocenter Count	0.0
Molecular Formula	C39H64O12

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62. Outgoing r'ship FOUND_IN to/from Solanum Sisymbriifolium (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Solanum Sodomeum (Plant) Rel Props:Reference:
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71. Outgoing r'ship FOUND_IN to/from Solanum Transcaucasicum (Plant) Rel Props:Reference:
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73. Outgoing r'ship FOUND_IN to/from Solanum Tripartitum (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Solanum Tuberosum (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Solanum Verbascifolium (Plant) Rel Props:Reference:
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79. Outgoing r'ship FOUND_IN to/from Solanum Virginianum (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Solanum Wrightii (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Solanum Xanthocarpum (Plant) Rel Props:Reference:

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(2S,3S,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol

Graph

Phytochemical Properties

Associated Connections 81

Plant Connections 81