(2R,3R)-2-acetyloxy-3-[(1S)-2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]carbonyl-5-oxohexanoic acid

C34H37NO12 — CID 129210945

About (2R,3R)-2-acetyloxy-3-[(1S)-2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]carbonyl-5-oxohexanoic acid

(2R,3R)-2-acetyloxy-3-[(1S)-2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]carbonyl-5-oxohexanoic acid (PubChem CID 129210945) has the molecular formula C34H37NO12 and a molecular weight of 651.67 g/mol. Its IUPAC name is (2R,3R)-2-acetyloxy-3-[(1S)-2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]carbonyl-5-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,3R)-2-acetyloxy-3-[(1S)-2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]carbonyl-5-oxohexanoic acid
• PubChem CID: 129210945
• Molecular Formula: C34H37NO12
• Molecular Weight: 651.67 g/mol
• Exact Mass: 651.23
• IUPAC Name: (2R,3R)-2-acetyloxy-3-[(1S)-2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]carbonyl-5-oxohexanoic acid
• SMILES: CC[C@]12c3c4ccc(O)c3O[C@H]1C(OC(=O)[C@@H](OC(=O)[C@H](CC(C)=O)[C@@H](OC(C)=O)C(=O)O)c1ccccc1)=CC[C@@]2(O)[C@H](NC)C4
• InChI: InChI=1S/C34H37NO12/c1-5-33-25-20-11-12-22(38)28(25)46-29(33)23(13-14-34(33,43)24(16-20)35-4)45-32(42)26(19-9-7-6-8-10-19)47-31(41)21(15-17(2)36)27(30(39)40)44-18(3)37/h6-13,21,24,26-27,29,35,38,43H,5,14-16H2,1-4H3,(H,39,40)/t21-,24-,26+,27-,29+,33+,34-/m1/s1
• InChIKey: SGVNIUNVBFRCEJ-CKEUHDHQSA-N
• XLogP: 2.40
• TPSA: 194.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.67
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-acetyloxy-3-[(1S)-2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]carbonyl-5-oxohexanoic acid?

The IUPAC name of (2R,3R)-2-acetyloxy-3-[(1S)-2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]carbonyl-5-oxohexanoic acid (CID 129210945) is (2R,3R)-2-acetyloxy-3-[(1S)-2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]carbonyl-5-oxohexanoic acid.

What is the SMILES notation for (2R,3R)-2-acetyloxy-3-[(1S)-2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]carbonyl-5-oxohexanoic acid?

The canonical SMILES for (2R,3R)-2-acetyloxy-3-[(1S)-2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]carbonyl-5-oxohexanoic acid is CC[C@]12c3c4ccc(O)c3O[C@H]1C(OC(=O)[C@@H](OC(=O)[C@H](CC(C)=O)[C@@H](OC(C)=O)C(=O)O)c1ccccc1)=CC[C@@]2(O)[C@H](NC)C4.

What is the InChIKey of (2R,3R)-2-acetyloxy-3-[(1S)-2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]carbonyl-5-oxohexanoic acid?

The InChIKey is SGVNIUNVBFRCEJ-CKEUHDHQSA-N. The full InChI is InChI=1S/C34H37NO12/c1-5-33-25-20-11-12-22(38)28(25)46-29(33)23(13-14-34(33,43)24(16-20)35-4)45-32(42)26(19-9-7-6-8-10-19)47-31(41)21(15-17(2)36)27(30(39)40)44-18(3)37/h6-13,21,24,26-27,29,35,38,43H,5,14-16H2,1-4H3,(H,39,40)/t21-,24-,26+,27-,29+,33+,34-/m1/s1.

What are the key properties of (2R,3R)-2-acetyloxy-3-[(1S)-2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]carbonyl-5-oxohexanoic acid?

(2R,3R)-2-acetyloxy-3-[(1S)-2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]carbonyl-5-oxohexanoic acid has a molecular weight of 651.67 g/mol, XLogP of 2.40, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-acetyloxy-3-[(1S)-2-[[(1R,5S,6R,14S)-14-ethyl-5,11-dihydroxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethoxy]carbonyl-5-oxohexanoic acid is sourced from PubChem (CID 129210945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).