(2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-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]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid

C30H36N2O14 — CID 129211640

About (2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-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]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-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]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid (PubChem CID 129211640) has the molecular formula C30H36N2O14 and a molecular weight of 648.62 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-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]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-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]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid
• PubChem CID: 129211640
• Molecular Formula: C30H36N2O14
• Molecular Weight: 648.62 g/mol
• Exact Mass: 648.22
• IUPAC Name: (2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-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]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid
• SMILES: CC[C@]12c3c4ccc(O)c3O[C@H]1C(OC(=O)C[C@H](OC(C)=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/C30H36N2O14/c1-5-29-23-15-6-7-17(34)24(23)46-25(29)18(8-9-30(29,42)20(10-15)31-4)45-22(37)12-19(44-14(3)33)28(41)43-13(2)26(38)32-16(27(39)40)11-21(35)36/h6-8,13,16,19-20,25,31,34,42H,5,9-12H2,1-4H3,(H,32,38)(H,35,36)(H,39,40)/t13-,16-,19-,20+,25-,29-,30+/m0/s1
• InChIKey: CXOKNACQBMAJIX-LPEUYDPSSA-N
• XLogP: -0.20
• TPSA: 244.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.62
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-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]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid (CID 129211640) is (2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-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]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid.

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

The canonical SMILES for (2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-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]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid is CC[C@]12c3c4ccc(O)c3O[C@H]1C(OC(=O)C[C@H](OC(C)=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 (2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-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]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid?

The InChIKey is CXOKNACQBMAJIX-LPEUYDPSSA-N. The full InChI is InChI=1S/C30H36N2O14/c1-5-29-23-15-6-7-17(34)24(23)46-25(29)18(8-9-30(29,42)20(10-15)31-4)45-22(37)12-19(44-14(3)33)28(41)43-13(2)26(38)32-16(27(39)40)11-21(35)36/h6-8,13,16,19-20,25,31,34,42H,5,9-12H2,1-4H3,(H,32,38)(H,35,36)(H,39,40)/t13-,16-,19-,20+,25-,29-,30+/m0/s1.

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

(2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-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]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid has a molecular weight of 648.62 g/mol, XLogP of -0.20, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[(2S)-2-acetyloxy-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]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 129211640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).