N-[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]-3-hydroxy-3-methylbutanamide

C44H65NO18 — CID 16751016

IUPACN-[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]-3-hydroxy-3-methylbutanamide
SMILESCO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@H]4[C@H](OCc5ccccc5)O[C@@H](C)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C44H65NO18/c1-21-28(45-27(46)18-44(5,6)53)35(55-19-25-14-10-8-11-15-25)39(54-7)43(57-21)62-37-31(49)24(4)58-40(34(37)52)61-36-30(48)23(3)59-41(33(36)51)63-38-32(50)29(47)22(2)60-42(38)56-20-26-16-12-9-13-17-26/h8-17,21-24,28-43,47-53H,18-20H2,1-7H3,(H,45,46)/t21-,22+,23+,24+,28-,29+,30+,31+,32-,33-,34-,35+,36-,37-,38-,39-,40+,41+,42-,43+/m1/s1
InChIKeyKVGRZDUCWDZICT-JXIQLLPGSA-N
MW895.99 g/mol
LogP-0.25
Rot. Bonds16

About N-[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]-3-hydroxy-3-methylbutanamide

N-[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]-3-hydroxy-3-methylbutanamide (PubChem CID 16751016) has the molecular formula C44H65NO18 and a molecular weight of 895.99 g/mol. Its IUPAC name is N-[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]-3-hydroxy-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]-3-hydroxy-3-methylbutanamide
PubChem CID16751016
Molecular FormulaC44H65NO18
Molecular Weight895.99 g/mol
Exact Mass895.42
IUPAC NameN-[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]-3-hydroxy-3-methylbutanamide
SMILESCO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@H]4[C@H](OCc5ccccc5)O[C@@H](C)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C44H65NO18/c1-21-28(45-27(46)18-44(5,6)53)35(55-19-25-14-10-8-11-15-25)39(54-7)43(57-21)62-37-31(49)24(4)58-40(34(37)52)61-36-30(48)23(3)59-41(33(36)51)63-38-32(50)29(47)22(2)60-42(38)56-20-26-16-12-9-13-17-26/h8-17,21-24,28-43,47-53H,18-20H2,1-7H3,(H,45,46)/t21-,22+,23+,24+,28-,29+,30+,31+,32-,33-,34-,35+,36-,37-,38-,39-,40+,41+,42-,43+/m1/s1
InChIKeyKVGRZDUCWDZICT-JXIQLLPGSA-N
XLogP-0.25
TPSA263.01 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.99
LogP ≤ 5-0.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze N-[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]-3-hydroxy-3-methylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-benzyl-N-[2-[(2R,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-[(3-hydroxy-3-methylbutanoyl)amino]-3-methoxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]oxyethyl]carbamate
CID 53469490
6-(4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl)oxy-2-methyl-5-phenylmethoxyoxane-3,4-diol
CID 163040985
N-[(3S,6R)-4,6-dihydroxy-5-methoxy-2-methyloxan-3-yl]-3-hydroxy-3-methylbutanamide
CID 46780463
N-[(2S,3R,4R,5R,6S)-5-hydroxy-6-methyl-2,4-bis(phenylmethoxy)oxan-3-yl]acetamide
CID 52912718
6-methyl-2-[6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxy-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxyoxan-3-ol
CID 163088861
(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
CID 167585367
(2S,3R,4R,5S,6S)-3,4-dimethoxy-2-[(2S,3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-[(2S,3S,4R,5R,6R)-4,5,6-trimethoxy-2-methyloxan-3-yl]oxyoxan-3-yl]oxy-6-methyl-5-phenylmethoxyoxane
CID 10259312
(2R,3R,4S,5R)-5-methoxy-2-methyl-4,6-bis(phenylmethoxy)oxan-3-amine
CID 71313766
(2S,3R,4S,5S,6S)-2-methoxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10808327
(2R,3R,4S,5R,6S)-2-methoxy-6-methyl-5-phenylmethoxyoxane-3,4-diol
CID 1284354
(2R,3S,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-ol
CID 11080578
(2R,3R,4S,5R,6R)-2-methyl-6-phenylmethoxyoxane-3,4,5-triol
CID 102303729

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]-3-hydroxy-3-methylbutanamide?
The IUPAC name of N-[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]-3-hydroxy-3-methylbutanamide (CID 16751016) is N-[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]-3-hydroxy-3-methylbutanamide.
What is the SMILES notation for N-[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]-3-hydroxy-3-methylbutanamide?
The canonical SMILES for N-[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]-3-hydroxy-3-methylbutanamide is CO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@H]4[C@H](OCc5ccccc5)O[C@@H](C)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@H](C)[C@@H](NC(=O)CC(C)(C)O)[C@@H]1OCc1ccccc1.
What is the InChIKey of N-[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]-3-hydroxy-3-methylbutanamide?
The InChIKey is KVGRZDUCWDZICT-JXIQLLPGSA-N. The full InChI is InChI=1S/C44H65NO18/c1-21-28(45-27(46)18-44(5,6)53)35(55-19-25-14-10-8-11-15-25)39(54-7)43(57-21)62-37-31(49)24(4)58-40(34(37)52)61-36-30(48)23(3)59-41(33(36)51)63-38-32(50)29(47)22(2)60-42(38)56-20-26-16-12-9-13-17-26/h8-17,21-24,28-43,47-53H,18-20H2,1-7H3,(H,45,46)/t21-,22+,23+,24+,28-,29+,30+,31+,32-,33-,34-,35+,36-,37-,38-,39-,40+,41+,42-,43+/m1/s1.
What are the key properties of N-[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]-3-hydroxy-3-methylbutanamide?
N-[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]-3-hydroxy-3-methylbutanamide has a molecular weight of 895.99 g/mol, XLogP of -0.25, 16 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]-3-hydroxy-3-methylbutanamide is sourced from PubChem (CID 16751016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).