2-[[2,3-dihydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one;2-[[2,3,5-trihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one

C42H70N2O22 — CID 171379990

IUPAC2-[[2,3-dihydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one;2-[[2,3,5-trihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one
SMILESO=C1CC2(CCCCC2)CN1CC1(O)OC(CO)C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C1O.O=C1CC2(CCCCC2)CN1CC1(O)OCC(O)C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C1O
InChIInChI=1S/2C21H35NO11/c23-7-12-14(26)15(27)16(28)19(32-12)33-17-11(24)8-31-21(30,18(17)29)10-22-9-20(6-13(22)25)4-2-1-3-5-20;23-7-11-14(26)15(27)16(28)19(31-11)32-17-12(8-24)33-21(30,18(17)29)10-22-9-20(6-13(22)25)4-2-1-3-5-20/h2*11-12,14-19,23-24,26-30H,1-10H2/t11?,12-,14+,15+,16-,17?,18?,19+,21?;11-,12?,14+,15+,16-,17?,18?,19+,21?/m11/s1
InChIKeyKDUCMPHIMPSFFI-APZHKVMYSA-N
MW955.01 g/mol
LogP-6.41
Rot. Bonds11

About 2-[[2,3-dihydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one;2-[[2,3,5-trihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one

2-[[2,3-dihydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one;2-[[2,3,5-trihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one (PubChem CID 171379990) has the molecular formula C42H70N2O22 and a molecular weight of 955.01 g/mol. Its IUPAC name is 2-[[2,3-dihydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one;2-[[2,3,5-trihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-[[2,3-dihydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one;2-[[2,3,5-trihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one
PubChem CID171379990
Molecular FormulaC42H70N2O22
Molecular Weight955.01 g/mol
Exact Mass954.44
IUPAC Name2-[[2,3-dihydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one;2-[[2,3,5-trihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one
SMILESO=C1CC2(CCCCC2)CN1CC1(O)OC(CO)C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C1O.O=C1CC2(CCCCC2)CN1CC1(O)OCC(O)C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C1O
InChIInChI=1S/2C21H35NO11/c23-7-12-14(26)15(27)16(28)19(32-12)33-17-11(24)8-31-21(30,18(17)29)10-22-9-20(6-13(22)25)4-2-1-3-5-20;23-7-11-14(26)15(27)16(28)19(31-11)32-17-12(8-24)33-21(30,18(17)29)10-22-9-20(6-13(22)25)4-2-1-3-5-20/h2*11-12,14-19,23-24,26-30H,1-10H2/t11?,12-,14+,15+,16-,17?,18?,19+,21?;11-,12?,14+,15+,16-,17?,18?,19+,21?/m11/s1
InChIKeyKDUCMPHIMPSFFI-APZHKVMYSA-N
XLogP-6.41
TPSA379.22 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.01
LogP ≤ 5-6.41
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

Analyze 2-[[2,3-dihydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one;2-[[2,3,5-trihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one with MolForge

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Related Compounds

(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
CID 2734157
(3S,5S)-2-ethyl-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
CID 59567395
(2R,3S,4R,5R,6S)-2-[(2S,3S,4S,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124905361
(2S,3S,4R,5S,6S)-2-[(2S,3S,4S,5S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 99721432
(2S,3R,4S,5S,6R)-2-[(2R,3S,4S)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102486295
(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122173797
(2S)-3-cyclopropyl-2-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]propanoic acid
CID 71655825
2-(hydroxymethyl)-3-[(4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 135296253
(2S,3S,4S,5S)-2-(hydroxymethyl)-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 7332594
(2S,3S,4R,5R)-2-(hydroxymethyl)-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 7332598
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70152733
(2R,3R,4R,5S,6R)-2-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4-triol
CID 141306480

Frequently Asked Questions

What is the IUPAC name of 2-[[2,3-dihydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one;2-[[2,3,5-trihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one?
The IUPAC name of 2-[[2,3-dihydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one;2-[[2,3,5-trihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one (CID 171379990) is 2-[[2,3-dihydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one;2-[[2,3,5-trihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-[[2,3-dihydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one;2-[[2,3,5-trihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one?
The canonical SMILES for 2-[[2,3-dihydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one;2-[[2,3,5-trihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one is O=C1CC2(CCCCC2)CN1CC1(O)OC(CO)C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C1O.O=C1CC2(CCCCC2)CN1CC1(O)OCC(O)C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C1O.
What is the InChIKey of 2-[[2,3-dihydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one;2-[[2,3,5-trihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one?
The InChIKey is KDUCMPHIMPSFFI-APZHKVMYSA-N. The full InChI is InChI=1S/2C21H35NO11/c23-7-12-14(26)15(27)16(28)19(32-12)33-17-11(24)8-31-21(30,18(17)29)10-22-9-20(6-13(22)25)4-2-1-3-5-20;23-7-11-14(26)15(27)16(28)19(31-11)32-17-12(8-24)33-21(30,18(17)29)10-22-9-20(6-13(22)25)4-2-1-3-5-20/h2*11-12,14-19,23-24,26-30H,1-10H2/t11?,12-,14+,15+,16-,17?,18?,19+,21?;11-,12?,14+,15+,16-,17?,18?,19+,21?/m11/s1.
What are the key properties of 2-[[2,3-dihydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one;2-[[2,3,5-trihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one?
2-[[2,3-dihydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one;2-[[2,3,5-trihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one has a molecular weight of 955.01 g/mol, XLogP of -6.41, 11 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3-dihydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one;2-[[2,3,5-trihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]-2-azaspiro[4.5]decan-3-one is sourced from PubChem (CID 171379990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).