(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

C32H51N5O14 — CID 25159443

About (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

(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 (PubChem CID 25159443) has the molecular formula C32H51N5O14 and a molecular weight of 729.78 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 25159443
• Molecular Formula: C32H51N5O14
• Molecular Weight: 729.78 g/mol
• Exact Mass: 729.34
• IUPAC Name: (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
• SMILES: NCC1O[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(/C=C/c5ccccc5)O[C@H]4[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C32H51N5O14/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/h1-7,13-32,38-43H,8-11,33-37H2/b7-6+/t13-,14+,15?,16-,17-,18?,19-,20-,21+,22-,23-,24-,25-,26+,27-,28-,29-,30-,31-,32+/m1/s1
• InChIKey: QCVMEGUKTCAQSH-CUXYXVNZSA-N
• XLogP: -5.76
• TPSA: 325.32 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.78
LogP ≤ 5	-5.76
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is NCC1O[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(/C=C/c5ccccc5)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 (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?

The InChIKey is QCVMEGUKTCAQSH-CUXYXVNZSA-N. The full InChI is InChI=1S/C32H51N5O14/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/h1-7,13-32,38-43H,8-11,33-37H2/b7-6+/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 (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?

(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 has a molecular weight of 729.78 g/mol, XLogP of -5.76, 10 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 25159443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).