(2R)-2-[[(2S)-2-[(2R,3R)-4-[[(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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid

C28H34N2O14 — CID 129211367

About (2R)-2-[[(2S)-2-[(2R,3R)-4-[[(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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid

(2R)-2-[[(2S)-2-[(2R,3R)-4-[[(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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid (PubChem CID 129211367) has the molecular formula C28H34N2O14 and a molecular weight of 622.58 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[(2R,3R)-4-[[(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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[(2R,3R)-4-[[(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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid
• PubChem CID: 129211367
• Molecular Formula: C28H34N2O14
• Molecular Weight: 622.58 g/mol
• Exact Mass: 622.20
• IUPAC Name: (2R)-2-[[(2S)-2-[(2R,3R)-4-[[(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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid
• SMILES: CC[C@]12c3c4ccc(O)c3O[C@H]1C(OC(=O)[C@H](O)[C@@H](O)C(=O)O[C@@H](C)C(=O)N[C@H](CC(=O)O)C(=O)O)=CC[C@@]2(O)[C@H](NC)C4
• InChI: InChI=1S/C28H34N2O14/c1-4-27-18-12-5-6-14(31)21(18)44-22(27)15(7-8-28(27,41)16(9-12)29-3)43-26(40)20(35)19(34)25(39)42-11(2)23(36)30-13(24(37)38)10-17(32)33/h5-7,11,13,16,19-20,22,29,31,34-35,41H,4,8-10H2,1-3H3,(H,30,36)(H,32,33)(H,37,38)/t11-,13+,16+,19+,20+,22-,27-,28+/m0/s1
• InChIKey: OKXWFDXLXWBMCH-IWIBFREJSA-N
• XLogP: -1.80
• TPSA: 258.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.58
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[(2R,3R)-4-[[(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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[(2R,3R)-4-[[(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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid (CID 129211367) is (2R)-2-[[(2S)-2-[(2R,3R)-4-[[(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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[(2R,3R)-4-[[(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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[(2R,3R)-4-[[(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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid is CC[C@]12c3c4ccc(O)c3O[C@H]1C(OC(=O)[C@H](O)[C@@H](O)C(=O)O[C@@H](C)C(=O)N[C@H](CC(=O)O)C(=O)O)=CC[C@@]2(O)[C@H](NC)C4.

What is the InChIKey of (2R)-2-[[(2S)-2-[(2R,3R)-4-[[(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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid?

The InChIKey is OKXWFDXLXWBMCH-IWIBFREJSA-N. The full InChI is InChI=1S/C28H34N2O14/c1-4-27-18-12-5-6-14(31)21(18)44-22(27)15(7-8-28(27,41)16(9-12)29-3)43-26(40)20(35)19(34)25(39)42-11(2)23(36)30-13(24(37)38)10-17(32)33/h5-7,11,13,16,19-20,22,29,31,34-35,41H,4,8-10H2,1-3H3,(H,30,36)(H,32,33)(H,37,38)/t11-,13+,16+,19+,20+,22-,27-,28+/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-[(2R,3R)-4-[[(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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid?

(2R)-2-[[(2S)-2-[(2R,3R)-4-[[(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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid has a molecular weight of 622.58 g/mol, XLogP of -1.80, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[(2R,3R)-4-[[(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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 129211367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).