[(2R,3S,4R,5R)-5-(butanoylamino)-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl 2-(1-adamantyl)acetate

C36H47NO7 — CID 155753147

IUPAC[(2R,3S,4R,5R)-5-(butanoylamino)-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl 2-(1-adamantyl)acetate
SMILESCCCC(=O)N[C@H]1C(OCc2ccccc2)O[C@H](COC(=O)CC23CC4CC(CC(C4)C2)C3)[C@@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C36H47NO7/c1-2-9-30(38)37-32-34(42-21-24-10-5-3-6-11-24)33(40)29(44-35(32)43-22-25-12-7-4-8-13-25)23-41-31(39)20-36-17-26-14-27(18-36)16-28(15-26)19-36/h3-8,10-13,26-29,32-35,40H,2,9,14-23H2,1H3,(H,37,38)/t26?,27?,28?,29-,32-,33-,34-,35?,36?/m1/s1
InChIKeyHEZLTNTZIPPDRN-GUULVQBKSA-N
MW605.77 g/mol
LogP5.31
Rot. Bonds13

About [(2R,3S,4R,5R)-5-(butanoylamino)-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl 2-(1-adamantyl)acetate

[(2R,3S,4R,5R)-5-(butanoylamino)-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl 2-(1-adamantyl)acetate (PubChem CID 155753147) has the molecular formula C36H47NO7 and a molecular weight of 605.77 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(butanoylamino)-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(butanoylamino)-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl 2-(1-adamantyl)acetate
PubChem CID155753147
Molecular FormulaC36H47NO7
Molecular Weight605.77 g/mol
Exact Mass605.34
IUPAC Name[(2R,3S,4R,5R)-5-(butanoylamino)-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl 2-(1-adamantyl)acetate
SMILESCCCC(=O)N[C@H]1C(OCc2ccccc2)O[C@H](COC(=O)CC23CC4CC(CC(C4)C2)C3)[C@@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C36H47NO7/c1-2-9-30(38)37-32-34(42-21-24-10-5-3-6-11-24)33(40)29(44-35(32)43-22-25-12-7-4-8-13-25)23-41-31(39)20-36-17-26-14-27(18-36)16-28(15-26)19-36/h3-8,10-13,26-29,32-35,40H,2,9,14-23H2,1H3,(H,37,38)/t26?,27?,28?,29-,32-,33-,34-,35?,36?/m1/s1
InChIKeyHEZLTNTZIPPDRN-GUULVQBKSA-N
XLogP5.31
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.77
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]butanamide
CID 12041682
N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]hexadecanamide
CID 18595873
2-[(2R,3R,4R,5S,6R)-3-[3-(diaminomethylideneamino)propanoylamino]-2-ethoxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl]oxyacetic acid
CID 11583585
N-[(2S,3R,4R,5S,6R)-5-hydroxy-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 11200838
[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate;bis([(3S,4S)-5-(butanoylamino)-3,4,6-trimethyloxan-2-yl]methyl acetate);N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]butanamide;N-[(3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 160940850
(5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate
CID 4251848
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]hexadecanamide
CID 70480518
N-[(3R,4R,5S,6R)-2-benzyl-2,5-dihydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]butanamide
CID 138685155
N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683
N-[(2S,3R,4R,5R,6S)-5-hydroxy-6-methyl-2,4-bis(phenylmethoxy)oxan-3-yl]acetamide
CID 52912718
[(3S,4S,6R)-3-hydroxy-4,5,6-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 46783493
3-(diaminomethylideneamino)-N-[(3R,4R,5S,6R)-5-hydroxy-6-[(3-hydroxyphenyl)methoxymethyl]-4-methoxy-2-[(4-phenylphenyl)methoxy]oxan-3-yl]propanamide
CID 10076907

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(butanoylamino)-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl 2-(1-adamantyl)acetate?
The IUPAC name of [(2R,3S,4R,5R)-5-(butanoylamino)-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl 2-(1-adamantyl)acetate (CID 155753147) is [(2R,3S,4R,5R)-5-(butanoylamino)-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl 2-(1-adamantyl)acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(butanoylamino)-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl 2-(1-adamantyl)acetate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(butanoylamino)-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl 2-(1-adamantyl)acetate is CCCC(=O)N[C@H]1C(OCc2ccccc2)O[C@H](COC(=O)CC23CC4CC(CC(C4)C2)C3)[C@@H](O)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-5-(butanoylamino)-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl 2-(1-adamantyl)acetate?
The InChIKey is HEZLTNTZIPPDRN-GUULVQBKSA-N. The full InChI is InChI=1S/C36H47NO7/c1-2-9-30(38)37-32-34(42-21-24-10-5-3-6-11-24)33(40)29(44-35(32)43-22-25-12-7-4-8-13-25)23-41-31(39)20-36-17-26-14-27(18-36)16-28(15-26)19-36/h3-8,10-13,26-29,32-35,40H,2,9,14-23H2,1H3,(H,37,38)/t26?,27?,28?,29-,32-,33-,34-,35?,36?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(butanoylamino)-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl 2-(1-adamantyl)acetate?
[(2R,3S,4R,5R)-5-(butanoylamino)-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl 2-(1-adamantyl)acetate has a molecular weight of 605.77 g/mol, XLogP of 5.31, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(butanoylamino)-3-hydroxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl 2-(1-adamantyl)acetate is sourced from PubChem (CID 155753147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).