2-[(1S,2R,5R,7S,10S,11S,14R,15R,16R,17S)-17-amino-7-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid

About 2-[(1S,2R,5R,7S,10S,11S,14R,15R,16R,17S)-17-amino-7-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid

2-[(1S,2R,5R,7S,10S,11S,14R,15R,16R,17S)-17-amino-7-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid (PubChem CID 57108852) has the molecular formula C29H48N2O8 and a molecular weight of 552.71 g/mol. Its IUPAC name is 2-[(1S,2R,5R,7S,10S,11S,14R,15R,16R,17S)-17-amino-7-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid.

Molecular Properties

Compound Name	2-[(1S,2R,5R,7S,10S,11S,14R,15R,16R,17S)-17-amino-7-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid
PubChem CID	57108852
Molecular Formula	C29H48N2O8
Molecular Weight	552.71 g/mol
Exact Mass	552.34
IUPAC Name	2-[(1S,2R,5R,7S,10S,11S,14R,15R,16R,17S)-17-amino-7-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid
SMILES	C[C@]12CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](N)[C@H]3O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]3CC[C@]12O[C@H](N)[C@@H]3CC(=O)O
InChI	InChI=1S/C29H48N2O8/c1-27-8-5-15(37-26-24(36)22(30)23(35)20(13-32)38-26)11-14(27)3-4-19-18(27)6-9-28(2)17-7-10-29(19,28)39-25(31)16(17)12-21(33)34/h14-20,22-26,32,35-36H,3-13,30-31H2,1-2H3,(H,33,34)/t14-,15+,16-,17-,18+,19-,20-,22-,23-,24-,25+,26-,27+,28-,29+/m1/s1
InChIKey	XRUDMFLYNXWEGL-HGLDSIGPSA-N
XLogP	1.33
TPSA	177.72 Å²
H-Bond Donors	6
H-Bond Acceptors	9
Rotatable Bonds	5
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.71
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,5R,7S,10S,11S,14R,15R,16R,17S)-17-amino-7-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid?

The IUPAC name of 2-[(1S,2R,5R,7S,10S,11S,14R,15R,16R,17S)-17-amino-7-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid (CID 57108852) is 2-[(1S,2R,5R,7S,10S,11S,14R,15R,16R,17S)-17-amino-7-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid.

What is the SMILES notation for 2-[(1S,2R,5R,7S,10S,11S,14R,15R,16R,17S)-17-amino-7-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid?

The canonical SMILES for 2-[(1S,2R,5R,7S,10S,11S,14R,15R,16R,17S)-17-amino-7-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid is C[C@]12CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](N)[C@H]3O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]3CC[C@]12O[C@H](N)[C@@H]3CC(=O)O.

What is the InChIKey of 2-[(1S,2R,5R,7S,10S,11S,14R,15R,16R,17S)-17-amino-7-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid?

The InChIKey is XRUDMFLYNXWEGL-HGLDSIGPSA-N. The full InChI is InChI=1S/C29H48N2O8/c1-27-8-5-15(37-26-24(36)22(30)23(35)20(13-32)38-26)11-14(27)3-4-19-18(27)6-9-28(2)17-7-10-29(19,28)39-25(31)16(17)12-21(33)34/h14-20,22-26,32,35-36H,3-13,30-31H2,1-2H3,(H,33,34)/t14-,15+,16-,17-,18+,19-,20-,22-,23-,24-,25+,26-,27+,28-,29+/m1/s1.

What are the key properties of 2-[(1S,2R,5R,7S,10S,11S,14R,15R,16R,17S)-17-amino-7-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid?

2-[(1S,2R,5R,7S,10S,11S,14R,15R,16R,17S)-17-amino-7-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid has a molecular weight of 552.71 g/mol, XLogP of 1.33, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2R,5R,7S,10S,11S,14R,15R,16R,17S)-17-amino-7-[(2R,3R,4R,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,14-dimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosan-16-yl]acetic acid is sourced from PubChem (CID 57108852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).