(3R,4R,6R)-5-amino-6-[(1S,2R,4R)-4,6-diamino-3-hydroxy-2-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol

C34H41N3O7 — CID 59612286

IUPAC(3R,4R,6R)-5-amino-6-[(1S,2R,4R)-4,6-diamino-3-hydroxy-2-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol
SMILESNC1[C@H](O[C@H]2C(N)C[C@@H](N)C(O)[C@H]2OCc2ccc3ccccc3c2)OC(CO)[C@H](O)[C@@H]1OCc1ccc2ccccc2c1
InChIInChI=1S/C34H41N3O7/c35-25-15-26(36)31(33(29(25)39)42-18-20-10-12-22-6-2-4-8-24(22)14-20)44-34-28(37)32(30(40)27(16-38)43-34)41-17-19-9-11-21-5-1-3-7-23(21)13-19/h1-14,25-34,38-40H,15-18,35-37H2/t25-,26?,27?,28?,29?,30+,31+,32-,33-,34+/m1/s1
InChIKeyXLDCSETZLQDRAA-OSGDPSCJSA-N
MW603.72 g/mol
LogP1.67
Rot. Bonds9

About (3R,4R,6R)-5-amino-6-[(1S,2R,4R)-4,6-diamino-3-hydroxy-2-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol

(3R,4R,6R)-5-amino-6-[(1S,2R,4R)-4,6-diamino-3-hydroxy-2-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol (PubChem CID 59612286) has the molecular formula C34H41N3O7 and a molecular weight of 603.72 g/mol. Its IUPAC name is (3R,4R,6R)-5-amino-6-[(1S,2R,4R)-4,6-diamino-3-hydroxy-2-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol.

Molecular Properties

Compound Name(3R,4R,6R)-5-amino-6-[(1S,2R,4R)-4,6-diamino-3-hydroxy-2-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol
PubChem CID59612286
Molecular FormulaC34H41N3O7
Molecular Weight603.72 g/mol
Exact Mass603.29
IUPAC Name(3R,4R,6R)-5-amino-6-[(1S,2R,4R)-4,6-diamino-3-hydroxy-2-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol
SMILESNC1[C@H](O[C@H]2C(N)C[C@@H](N)C(O)[C@H]2OCc2ccc3ccccc3c2)OC(CO)[C@H](O)[C@@H]1OCc1ccc2ccccc2c1
InChIInChI=1S/C34H41N3O7/c35-25-15-26(36)31(33(29(25)39)42-18-20-10-12-22-6-2-4-8-24(22)14-20)44-34-28(37)32(30(40)27(16-38)43-34)41-17-19-9-11-21-5-1-3-7-23(21)13-19/h1-14,25-34,38-40H,15-18,35-37H2/t25-,26?,27?,28?,29?,30+,31+,32-,33-,34+/m1/s1
InChIKeyXLDCSETZLQDRAA-OSGDPSCJSA-N
XLogP1.67
TPSA175.67 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 51.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (3R,4R,6R)-5-amino-6-[(1S,2R,4R)-4,6-diamino-3-hydroxy-2-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol with MolForge

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Related Compounds

(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-hydroxy-3-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-4-(naphthalen-2-ylmethoxy)oxan-3-ol;hydrochloride
CID 44626702
(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-5-phenylmethoxy-6-phenylsulfanyloxan-3-ol
CID 11961727
(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
(3S,5S,6S)-5-amino-6-[(1R,3R)-4,6-diamino-2-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 118563853
(2S,3S,4S,5S,6R)-6-[(2R,3R,4R,5R,6S)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 99694818
(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3S,4R,5R,6R)-3-amino-6-(aminomethyl)-4-fluoro-5-phenylmethoxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 167266787
(2R,3R,4S,5R,6R)-2-(naphthalen-2-ylmethoxymethyl)-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-ol
CID 101187106
(2S,5R)-2-[(2S,5S)-3-amino-2-[(1R,4R)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-(aminomethyl)oxolane-3,4-diol
CID 154499036
(3R,6S)-5-amino-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4-diol
CID 131700365
(2R,4S,5R)-2-ethyl-4-methoxy-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]-3-phenylmethoxyoxolane;(2R,4S,5R)-2-(hydroxymethyl)-4-methoxy-5-[5-(naphthalen-2-ylmethoxy)-2,3,4-tris(phenylmethoxy)pentoxy]oxolan-3-ol
CID 159078518
(3S,6R)-5-amino-2-(aminomethyl)-6-[(1R,4R)-4,6-diamino-2-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 142450601
(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-(phenoxymethoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 25123050

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-5-amino-6-[(1S,2R,4R)-4,6-diamino-3-hydroxy-2-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol?
The IUPAC name of (3R,4R,6R)-5-amino-6-[(1S,2R,4R)-4,6-diamino-3-hydroxy-2-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol (CID 59612286) is (3R,4R,6R)-5-amino-6-[(1S,2R,4R)-4,6-diamino-3-hydroxy-2-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol.
What is the SMILES notation for (3R,4R,6R)-5-amino-6-[(1S,2R,4R)-4,6-diamino-3-hydroxy-2-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol?
The canonical SMILES for (3R,4R,6R)-5-amino-6-[(1S,2R,4R)-4,6-diamino-3-hydroxy-2-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol is NC1[C@H](O[C@H]2C(N)C[C@@H](N)C(O)[C@H]2OCc2ccc3ccccc3c2)OC(CO)[C@H](O)[C@@H]1OCc1ccc2ccccc2c1.
What is the InChIKey of (3R,4R,6R)-5-amino-6-[(1S,2R,4R)-4,6-diamino-3-hydroxy-2-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol?
The InChIKey is XLDCSETZLQDRAA-OSGDPSCJSA-N. The full InChI is InChI=1S/C34H41N3O7/c35-25-15-26(36)31(33(29(25)39)42-18-20-10-12-22-6-2-4-8-24(22)14-20)44-34-28(37)32(30(40)27(16-38)43-34)41-17-19-9-11-21-5-1-3-7-23(21)13-19/h1-14,25-34,38-40H,15-18,35-37H2/t25-,26?,27?,28?,29?,30+,31+,32-,33-,34+/m1/s1.
What are the key properties of (3R,4R,6R)-5-amino-6-[(1S,2R,4R)-4,6-diamino-3-hydroxy-2-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol?
(3R,4R,6R)-5-amino-6-[(1S,2R,4R)-4,6-diamino-3-hydroxy-2-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol has a molecular weight of 603.72 g/mol, XLogP of 1.67, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R)-5-amino-6-[(1S,2R,4R)-4,6-diamino-3-hydroxy-2-(naphthalen-2-ylmethoxy)cyclohexyl]oxy-2-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)oxan-3-ol is sourced from PubChem (CID 59612286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).