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Bionectriol C

PubChem CID
101888805
Structure
Bionectriol C_small.png
Molecular Formula
Synonyms
  • Bionectriol C
  • [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2R,3S,4E,6S,7S,8E,10S,11S,12E,14S,15R,16S,18S,20S)-15-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,7,11-trihydroxy-2,4,6,8,10,12,14,16,18,20-decamethyldocosa-4,8,12-trienoate
  • ((2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl) (2R,3S,4E,6S,7S,8E,10S,11S,12E,14S,15R,16S,18S,20S)-15-((2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl)oxy-3,7,11-trihydroxy-2,4,6,8,10,12,14,16,18,20-decamethyldocosa-4,8,12-trienoate
  • CHEBI:198579
  • DTXSID701044004
Molecular Weight
907.1 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2015-12-18
  • Modify:
    2025-01-18
Description
Bionectriol C is a sesterterpenoid.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Bionectriol C.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2R,3S,4E,6S,7S,8E,10S,11S,12E,14S,15R,16S,18S,20S)-15-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,7,11-trihydroxy-2,4,6,8,10,12,14,16,18,20-decamethyldocosa-4,8,12-trienoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C46H82O17/c1-13-22(2)14-23(3)15-29(9)44(63-46-43(58)42(57)41(56)35(62-46)21-60-32(12)48)30(10)18-27(7)37(52)25(5)16-24(4)36(51)26(6)17-28(8)38(53)31(11)45(59)61-20-34(50)40(55)39(54)33(49)19-47/h16-18,22-23,25-26,29-31,33-44,46-47,49-58H,13-15,19-21H2,1-12H3/b24-16+,27-18+,28-17+/t22-,23-,25-,26-,29-,30-,31+,33+,34+,35+,36+,37-,38+,39+,40+,41+,42-,43-,44+,46-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

YUDXYSNVXULMCC-POPUYQJTSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC[C@H](C)C[C@H](C)C[C@H](C)[C@H]([C@@H](C)/C=C(\C)/[C@H]([C@@H](C)/C=C(\C)/[C@H]([C@@H](C)/C=C(\C)/[C@H]([C@@H](C)C(=O)OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C46H82O17
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

1632285-66-5

2.3.2 ChEBI ID

2.3.3 DSSTox Substance ID

2.3.4 Metabolomics Workbench ID

2.3.5 Nikkaji Number

2.3.6 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
907.1 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
11
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
17
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
29
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
906.55520114 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
906.55520114 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
294 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
63
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1450
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
20
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Literature

5.1 Chemical Co-Occurrences in Literature

5.2 Chemical-Gene Co-Occurrences in Literature

5.3 Chemical-Disease Co-Occurrences in Literature

6 Classification

6.1 ChEBI Ontology

6.2 EPA DSSTox Classification

6.3 The Natural Products Atlas Classification

6.4 LOTUS Tree

6.5 MolGenie Organic Chemistry Ontology

7 Information Sources

CONTENTS