N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,4S,5R,8R,10S,13R,14R,18R,21S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl]oxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]acetamide

C43H67NO13 — CID 163018966

About N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,4S,5R,8R,10S,13R,14R,18R,21S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl]oxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,4S,5R,8R,10S,13R,14R,18R,21S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl]oxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]acetamide (PubChem CID 163018966) has the molecular formula C43H67NO13 and a molecular weight of 806.00 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,4S,5R,8R,10S,13R,14R,18R,21S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl]oxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,4S,5R,8R,10S,13R,14R,18R,21S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl]oxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]acetamide
• PubChem CID: 163018966
• Molecular Formula: C43H67NO13
• Molecular Weight: 806.00 g/mol
• Exact Mass: 805.46
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,4S,5R,8R,10S,13R,14R,18R,21S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl]oxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]acetamide
• SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@H]6CC(C)(C)[C@@H]7C[C@]6(C(=O)O7)[C@@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C43H67NO13/c1-20(45)44-30-33(50)32(49)24(19-54-36-34(51)31(48)23(46)18-53-36)55-35(30)56-28-12-13-40(6)25(39(28,4)5)11-14-41(7)26(40)10-9-21-22-15-38(2,3)29-17-43(22,37(52)57-29)27(47)16-42(21,41)8/h9,22-36,46-51H,10-19H2,1-8H3,(H,44,45)/t22-,23+,24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,40+,41-,42-,43-/m1/s1
• InChIKey: VLLPOYAZODCOQG-KRNHUUCJSA-N
• XLogP: 2.09
• TPSA: 213.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.00
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,4S,5R,8R,10S,13R,14R,18R,21S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl]oxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]acetamide?

The IUPAC name of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,4S,5R,8R,10S,13R,14R,18R,21S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl]oxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]acetamide (CID 163018966) is N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,4S,5R,8R,10S,13R,14R,18R,21S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl]oxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]acetamide.

What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,4S,5R,8R,10S,13R,14R,18R,21S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl]oxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]acetamide?

The canonical SMILES for N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,4S,5R,8R,10S,13R,14R,18R,21S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl]oxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@H]6CC(C)(C)[C@@H]7C[C@]6(C(=O)O7)[C@@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.

What is the InChIKey of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,4S,5R,8R,10S,13R,14R,18R,21S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl]oxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]acetamide?

The InChIKey is VLLPOYAZODCOQG-KRNHUUCJSA-N. The full InChI is InChI=1S/C43H67NO13/c1-20(45)44-30-33(50)32(49)24(19-54-36-34(51)31(48)23(46)18-53-36)55-35(30)56-28-12-13-40(6)25(39(28,4)5)11-14-41(7)26(40)10-9-21-22-15-38(2,3)29-17-43(22,37(52)57-29)27(47)16-42(21,41)8/h9,22-36,46-51H,10-19H2,1-8H3,(H,44,45)/t22-,23+,24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,40+,41-,42-,43-/m1/s1.

What are the key properties of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,4S,5R,8R,10S,13R,14R,18R,21S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl]oxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]acetamide?

N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,4S,5R,8R,10S,13R,14R,18R,21S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl]oxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]acetamide has a molecular weight of 806.00 g/mol, XLogP of 2.09, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,4S,5R,8R,10S,13R,14R,18R,21S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl]oxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl]acetamide is sourced from PubChem (CID 163018966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).