(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-phenylethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol

C32H53N5O14 — CID 122180995

IUPAC(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-phenylethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol
SMILESNC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@@H]4COC(CCc5ccccc5)O[C@H]4[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H53N5O14/c33-9-15-22(40)23(41)19(36)30(45-15)50-27-16(10-38)46-32(25(27)43)51-29-21(39)13(34)8-14(35)26(29)49-31-20(37)24(42)28-17(47-31)11-44-18(48-28)7-6-12-4-2-1-3-5-12/h1-5,13-32,38-43H,6-11,33-37H2/t13-,14+,15+,16-,17-,18?,19-,20-,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+/m1/s1
InChIKeyJVOSAEIJIXVWJU-QYURKKRISA-N
MW731.80 g/mol
LogP-5.84
Rot. Bonds11

About (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-phenylethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol

(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-phenylethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol (PubChem CID 122180995) has the molecular formula C32H53N5O14 and a molecular weight of 731.80 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-phenylethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-phenylethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol
PubChem CID122180995
Molecular FormulaC32H53N5O14
Molecular Weight731.80 g/mol
Exact Mass731.36
IUPAC Name(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-phenylethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol
SMILESNC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@@H]4COC(CCc5ccccc5)O[C@H]4[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H53N5O14/c33-9-15-22(40)23(41)19(36)30(45-15)50-27-16(10-38)46-32(25(27)43)51-29-21(39)13(34)8-14(35)26(29)49-31-20(37)24(42)28-17(47-31)11-44-18(48-28)7-6-12-4-2-1-3-5-12/h1-5,13-32,38-43H,6-11,33-37H2/t13-,14+,15+,16-,17-,18?,19-,20-,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+/m1/s1
InChIKeyJVOSAEIJIXVWJU-QYURKKRISA-N
XLogP-5.84
TPSA325.32 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.80
LogP ≤ 5-5.84
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Analyze (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-phenylethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol with MolForge

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Related Compounds

(3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2S,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-[(E)-2-phenylethenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol
CID 25159443
(2R,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(3-phenylpropoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 25122687
(3S,6R)-5-amino-2-(aminomethyl)-6-[(2R,5S)-5-[(5R)-3,5-diamino-2-[(5S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 71068754
(2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol
CID 25120896
(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(2R,4aR,6S,7R,8R,8aS)-7-amino-2-(3,5-dichlorophenyl)-8-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol
CID 72551349
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 71307092
(3S,4R,6S)-5-amino-2-(aminomethyl)-6-[(1R,3R,4R)-4,6-diamino-2-[(3S,4R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 118213768
(2R,3R,4R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 124762242
(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2S,3S,4R,6S)-4,6-diamino-2-[(2S,3S,4S,5R)-4-[(3S,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 50986323
(2S,3R,4R,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3S,4S,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2S,3S,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 98106378
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 24871322
(2R,3R,4R,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3R,4R,6S)-4,6-diamino-2-[(2R,3R,4S,5S)-4-[(2R,3R,4S,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 124858522

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-phenylethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-phenylethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol (CID 122180995) is (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-phenylethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-phenylethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-phenylethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol is NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@@H]4COC(CCc5ccccc5)O[C@H]4[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-phenylethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol?
The InChIKey is JVOSAEIJIXVWJU-QYURKKRISA-N. The full InChI is InChI=1S/C32H53N5O14/c33-9-15-22(40)23(41)19(36)30(45-15)50-27-16(10-38)46-32(25(27)43)51-29-21(39)13(34)8-14(35)26(29)49-31-20(37)24(42)28-17(47-31)11-44-18(48-28)7-6-12-4-2-1-3-5-12/h1-5,13-32,38-43H,6-11,33-37H2/t13-,14+,15+,16-,17-,18?,19-,20-,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+/m1/s1.
What are the key properties of (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-phenylethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol?
(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-phenylethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol has a molecular weight of 731.80 g/mol, XLogP of -5.84, 11 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-7-amino-8-hydroxy-2-(2-phenylethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-diamino-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-amino-2-(aminomethyl)oxane-3,4-diol is sourced from PubChem (CID 122180995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).