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(1R,3S,11S,12S,13R,15S,16S,17S,19S,23R,25S,33S,35R,37S,38S,39S,41S)-3,13,15,25,35,37-hexahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione

HCID 72944
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Basic information

Standard SMILES
CO[C@H]1C[C@H](CC[C@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)C=CC(C)=CC[C@H](O)C[C@@H]3C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)C(C)[C@@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]4C[C@H](OC)C[C@H](C)O4)OC(=O)C=CC(C)=CC[C@H](O)C[C@@H]4C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@@H]2C)O4)O3)O[C@@H](C)C1
InChIKey
RJVBVECTCMRNFG-MEEZAIFGSA-N
Molecular formula
C78H132O20
Average molar mass
1,389.9 g/mol
Monoisotopic mass
1,388.9311966

Names & identifiers

Preferred name
(1R,3S,11S,12S,13R,15S,16S,17S,19S,23R,25S,33S,35R,37S,38S,39S,41S)-3,13,15,25,35,37-hexahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
IUPAC
(1R,3S,11S,12S,13R,15S,16S,17S,19S,23R,25S,33S,35R,37S,38S,39S,41S)-3,13,15,25,35,37-hexahydroxy-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione

Names & synonyms

DA-58209

Database identifiers

PubChem CID
72944

Properties

Computed structural properties

XLogP
10.5
Topological polar surface area
288 Ų
Hydrogen bond donors
8
Hydrogen bond acceptors
20
Rotatable bonds
16
Heavy atoms
98
Formal charge
0
Complexity
2,320

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