(2R)-2-[2-[(3S,4S,5S,7R,13S,14R,16S)-17-amino-4,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid

C25H47NO10 — CID 162967095

About (2R)-2-[2-[(3S,4S,5S,7R,13S,14R,16S)-17-amino-4,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid

(2R)-2-[2-[(3S,4S,5S,7R,13S,14R,16S)-17-amino-4,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid (PubChem CID 162967095) has the molecular formula C25H47NO10 and a molecular weight of 521.65 g/mol. Its IUPAC name is (2R)-2-[2-[(3S,4S,5S,7R,13S,14R,16S)-17-amino-4,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-[(3S,4S,5S,7R,13S,14R,16S)-17-amino-4,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid
• PubChem CID: 162967095
• Molecular Formula: C25H47NO10
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.32
• IUPAC Name: (2R)-2-[2-[(3S,4S,5S,7R,13S,14R,16S)-17-amino-4,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid
• SMILES: CC[C@H](C)[C@H](O)[C@H](C[C@H](C)CCCCC[C@H](O)[C@H](O)C[C@H](O)CN)OC(=O)C[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C25H47NO10/c1-4-16(3)24(33)21(36-23(32)12-17(25(34)35)11-22(30)31)10-15(2)8-6-5-7-9-19(28)20(29)13-18(27)14-26/h15-21,24,27-29,33H,4-14,26H2,1-3H3,(H,30,31)(H,34,35)/t15-,16+,17-,18+,19+,20-,21+,24+/m1/s1
• InChIKey: YKGILJZVMMTMQS-IHNRHKOVSA-N
• XLogP: 1.28
• TPSA: 207.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(3S,4S,5S,7R,13S,14R,16S)-17-amino-4,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid?

The IUPAC name of (2R)-2-[2-[(3S,4S,5S,7R,13S,14R,16S)-17-amino-4,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid (CID 162967095) is (2R)-2-[2-[(3S,4S,5S,7R,13S,14R,16S)-17-amino-4,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid.

What is the SMILES notation for (2R)-2-[2-[(3S,4S,5S,7R,13S,14R,16S)-17-amino-4,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid?

The canonical SMILES for (2R)-2-[2-[(3S,4S,5S,7R,13S,14R,16S)-17-amino-4,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid is CC[C@H](C)[C@H](O)[C@H](C[C@H](C)CCCCC[C@H](O)[C@H](O)C[C@H](O)CN)OC(=O)C[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-[2-[(3S,4S,5S,7R,13S,14R,16S)-17-amino-4,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid?

The InChIKey is YKGILJZVMMTMQS-IHNRHKOVSA-N. The full InChI is InChI=1S/C25H47NO10/c1-4-16(3)24(33)21(36-23(32)12-17(25(34)35)11-22(30)31)10-15(2)8-6-5-7-9-19(28)20(29)13-18(27)14-26/h15-21,24,27-29,33H,4-14,26H2,1-3H3,(H,30,31)(H,34,35)/t15-,16+,17-,18+,19+,20-,21+,24+/m1/s1.

What are the key properties of (2R)-2-[2-[(3S,4S,5S,7R,13S,14R,16S)-17-amino-4,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid?

(2R)-2-[2-[(3S,4S,5S,7R,13S,14R,16S)-17-amino-4,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid has a molecular weight of 521.65 g/mol, XLogP of 1.28, 21 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[(3S,4S,5S,7R,13S,14R,16S)-17-amino-4,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 162967095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).