(2S,3R,4S,5S,6R)-2-[[(6E,8S,9S,10S,10aR)-10-hydroxy-7,7,8,10-tetramethyl-1,2,3,4,5,8,9,10a-octahydro-3-benzazocin-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H37NO7 — CID 56953985

IUPAC(2S,3R,4S,5S,6R)-2-[[(6E,8S,9S,10S,10aR)-10-hydroxy-7,7,8,10-tetramethyl-1,2,3,4,5,8,9,10a-octahydro-3-benzazocin-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@](C)(O)[C@@H]2CCNCC/C=C\2C1(C)C
InChIInChI=1S/C21H37NO7/c1-11-18(29-19-17(26)16(25)15(24)14(10-23)28-19)21(4,27)13-7-9-22-8-5-6-12(13)20(11,2)3/h6,11,13-19,22-27H,5,7-10H2,1-4H3/b12-6+/t11-,13-,14-,15-,16+,17-,18+,19+,21+/m1/s1
InChIKeyYPAWSOQYRCDRFI-XRYFZJOYSA-N
MW415.53 g/mol
LogP-0.48
Rot. Bonds3

About (2S,3R,4S,5S,6R)-2-[[(6E,8S,9S,10S,10aR)-10-hydroxy-7,7,8,10-tetramethyl-1,2,3,4,5,8,9,10a-octahydro-3-benzazocin-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[(6E,8S,9S,10S,10aR)-10-hydroxy-7,7,8,10-tetramethyl-1,2,3,4,5,8,9,10a-octahydro-3-benzazocin-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56953985) has the molecular formula C21H37NO7 and a molecular weight of 415.53 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[(6E,8S,9S,10S,10aR)-10-hydroxy-7,7,8,10-tetramethyl-1,2,3,4,5,8,9,10a-octahydro-3-benzazocin-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[[(6E,8S,9S,10S,10aR)-10-hydroxy-7,7,8,10-tetramethyl-1,2,3,4,5,8,9,10a-octahydro-3-benzazocin-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID56953985
Molecular FormulaC21H37NO7
Molecular Weight415.53 g/mol
Exact Mass415.26
IUPAC Name(2S,3R,4S,5S,6R)-2-[[(6E,8S,9S,10S,10aR)-10-hydroxy-7,7,8,10-tetramethyl-1,2,3,4,5,8,9,10a-octahydro-3-benzazocin-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@](C)(O)[C@@H]2CCNCC/C=C\2C1(C)C
InChIInChI=1S/C21H37NO7/c1-11-18(29-19-17(26)16(25)15(24)14(10-23)28-19)21(4,27)13-7-9-22-8-5-6-12(13)20(11,2)3/h6,11,13-19,22-27H,5,7-10H2,1-4H3/b12-6+/t11-,13-,14-,15-,16+,17-,18+,19+,21+/m1/s1
InChIKeyYPAWSOQYRCDRFI-XRYFZJOYSA-N
XLogP-0.48
TPSA131.64 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 5-0.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5S,6R)-2-[[(6E,8S,9S,10S,10aR)-10-hydroxy-7,7,8,10-tetramethyl-1,2,3,4,5,8,9,10a-octahydro-3-benzazocin-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

2-(hydroxymethyl)-6-(3,3,5-trimethyloxan-4-yl)oxyoxane-3,4,5-triol
CID 91451783
3-methyl-6-[(2S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 91100581
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(2S,3R,4S,5S,6R)-2-[[(1S,7S,7aS)-7-hydroxy-7-methyl-3,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 127043581
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5,6-dihydroxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91845480
6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 54385408

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[(6E,8S,9S,10S,10aR)-10-hydroxy-7,7,8,10-tetramethyl-1,2,3,4,5,8,9,10a-octahydro-3-benzazocin-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[[(6E,8S,9S,10S,10aR)-10-hydroxy-7,7,8,10-tetramethyl-1,2,3,4,5,8,9,10a-octahydro-3-benzazocin-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 56953985) is (2S,3R,4S,5S,6R)-2-[[(6E,8S,9S,10S,10aR)-10-hydroxy-7,7,8,10-tetramethyl-1,2,3,4,5,8,9,10a-octahydro-3-benzazocin-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[(6E,8S,9S,10S,10aR)-10-hydroxy-7,7,8,10-tetramethyl-1,2,3,4,5,8,9,10a-octahydro-3-benzazocin-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[(6E,8S,9S,10S,10aR)-10-hydroxy-7,7,8,10-tetramethyl-1,2,3,4,5,8,9,10a-octahydro-3-benzazocin-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@](C)(O)[C@@H]2CCNCC/C=C\2C1(C)C.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[(6E,8S,9S,10S,10aR)-10-hydroxy-7,7,8,10-tetramethyl-1,2,3,4,5,8,9,10a-octahydro-3-benzazocin-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YPAWSOQYRCDRFI-XRYFZJOYSA-N. The full InChI is InChI=1S/C21H37NO7/c1-11-18(29-19-17(26)16(25)15(24)14(10-23)28-19)21(4,27)13-7-9-22-8-5-6-12(13)20(11,2)3/h6,11,13-19,22-27H,5,7-10H2,1-4H3/b12-6+/t11-,13-,14-,15-,16+,17-,18+,19+,21+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[(6E,8S,9S,10S,10aR)-10-hydroxy-7,7,8,10-tetramethyl-1,2,3,4,5,8,9,10a-octahydro-3-benzazocin-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[[(6E,8S,9S,10S,10aR)-10-hydroxy-7,7,8,10-tetramethyl-1,2,3,4,5,8,9,10a-octahydro-3-benzazocin-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 415.53 g/mol, XLogP of -0.48, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[[(6E,8S,9S,10S,10aR)-10-hydroxy-7,7,8,10-tetramethyl-1,2,3,4,5,8,9,10a-octahydro-3-benzazocin-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56953985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).