N-[(3R,5R,6R)-6-[[(3R,4S,5S,7R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxo-1-oxacyclododec-10-en-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]acetamide

C25H41NO8 — CID 90723633

IUPACN-[(3R,5R,6R)-6-[[(3R,4S,5S,7R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxo-1-oxacyclododec-10-en-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]acetamide
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)[C@H](NC(C)=O)C(O)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)CC=C1C
InChIInChI=1S/C25H41NO8/c1-8-19-12(2)9-10-18(28)13(3)11-14(4)23(15(5)24(31)33-19)34-25-22(30)21(29)20(16(6)32-25)26-17(7)27/h9,13-16,19-23,25,29-30H,8,10-11H2,1-7H3,(H,26,27)/t13-,14+,15-,16?,19-,20+,21?,22-,23+,25+/m1/s1
InChIKeyVQUHCAFMTSDCHZ-NOEVLSKLSA-N
MW483.60 g/mol
LogP1.88
Rot. Bonds4

About N-[(3R,5R,6R)-6-[[(3R,4S,5S,7R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxo-1-oxacyclododec-10-en-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]acetamide

N-[(3R,5R,6R)-6-[[(3R,4S,5S,7R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxo-1-oxacyclododec-10-en-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]acetamide (PubChem CID 90723633) has the molecular formula C25H41NO8 and a molecular weight of 483.60 g/mol. Its IUPAC name is N-[(3R,5R,6R)-6-[[(3R,4S,5S,7R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxo-1-oxacyclododec-10-en-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,5R,6R)-6-[[(3R,4S,5S,7R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxo-1-oxacyclododec-10-en-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]acetamide
PubChem CID90723633
Molecular FormulaC25H41NO8
Molecular Weight483.60 g/mol
Exact Mass483.28
IUPAC NameN-[(3R,5R,6R)-6-[[(3R,4S,5S,7R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxo-1-oxacyclododec-10-en-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]acetamide
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)[C@H](NC(C)=O)C(O)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)CC=C1C
InChIInChI=1S/C25H41NO8/c1-8-19-12(2)9-10-18(28)13(3)11-14(4)23(15(5)24(31)33-19)34-25-22(30)21(29)20(16(6)32-25)26-17(7)27/h9,13-16,19-23,25,29-30H,8,10-11H2,1-7H3,(H,26,27)/t13-,14+,15-,16?,19-,20+,21?,22-,23+,25+/m1/s1
InChIKeyVQUHCAFMTSDCHZ-NOEVLSKLSA-N
XLogP1.88
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(3R,5R,6R)-6-[[(3R,4S,5S,7R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxo-1-oxacyclododec-10-en-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]acetamide with MolForge

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Related Compounds

(3R,5S,7R,11R)-4-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-oxacyclododecane-2,8-dione
CID 177411529
[(2S,3R,4S,6R)-2-[[(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxo-1-oxacyclododec-9-en-4-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethylazanium
CID 56927747
N-[2-ethyl-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 134482955
N-[(2S,4R,5S)-4-[(2S,4R,5S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 166002039
N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
CID 56992651
N-[(2R,3R,4S,5R,6R)-5-acetamido-6-hydroxy-2-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 156617134
N-[(2R,3R,4S,5R,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-[(3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]acetamide
CID 91846690
N-[(3R,4R,5S,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91856520
N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 25062236
N-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide
CID 70841935
N-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,4S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide
CID 70841902
N-[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 156616209

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5R,6R)-6-[[(3R,4S,5S,7R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxo-1-oxacyclododec-10-en-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]acetamide?
The IUPAC name of N-[(3R,5R,6R)-6-[[(3R,4S,5S,7R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxo-1-oxacyclododec-10-en-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]acetamide (CID 90723633) is N-[(3R,5R,6R)-6-[[(3R,4S,5S,7R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxo-1-oxacyclododec-10-en-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]acetamide.
What is the SMILES notation for N-[(3R,5R,6R)-6-[[(3R,4S,5S,7R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxo-1-oxacyclododec-10-en-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]acetamide?
The canonical SMILES for N-[(3R,5R,6R)-6-[[(3R,4S,5S,7R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxo-1-oxacyclododec-10-en-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]acetamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)[C@H](NC(C)=O)C(O)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)CC=C1C.
What is the InChIKey of N-[(3R,5R,6R)-6-[[(3R,4S,5S,7R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxo-1-oxacyclododec-10-en-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]acetamide?
The InChIKey is VQUHCAFMTSDCHZ-NOEVLSKLSA-N. The full InChI is InChI=1S/C25H41NO8/c1-8-19-12(2)9-10-18(28)13(3)11-14(4)23(15(5)24(31)33-19)34-25-22(30)21(29)20(16(6)32-25)26-17(7)27/h9,13-16,19-23,25,29-30H,8,10-11H2,1-7H3,(H,26,27)/t13-,14+,15-,16?,19-,20+,21?,22-,23+,25+/m1/s1.
What are the key properties of N-[(3R,5R,6R)-6-[[(3R,4S,5S,7R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxo-1-oxacyclododec-10-en-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]acetamide?
N-[(3R,5R,6R)-6-[[(3R,4S,5S,7R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxo-1-oxacyclododec-10-en-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]acetamide has a molecular weight of 483.60 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5R,6R)-6-[[(3R,4S,5S,7R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxo-1-oxacyclododec-10-en-4-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]acetamide is sourced from PubChem (CID 90723633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).