(3S)-4-[[3-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde

C27H31F3N2O10 — CID 157418400

About (3S)-4-[[3-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde

(3S)-4-[[3-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 157418400) has the molecular formula C27H31F3N2O10 and a molecular weight of 600.54 g/mol. Its IUPAC name is (3S)-4-[[3-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: (3S)-4-[[3-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 157418400
• Molecular Formula: C27H31F3N2O10
• Molecular Weight: 600.54 g/mol
• Exact Mass: 600.19
• IUPAC Name: (3S)-4-[[3-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde
• SMILES: CN1CCC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)CCNC(=O)[C@@H](O)CC(=O)O)=CC[C@@]3(O)[C@H]1C5.O=CC(F)(F)F
• InChI: InChI=1S/C25H30N2O9.C2HF3O/c1-27-10-2-7-24-20-13-3-4-14(28)21(20)36-22(24)16(5-8-25(24,34)17(27)11-13)35-19(32)6-9-26-23(33)15(29)12-18(30)31;3-2(4,5)1-6/h3-5,15,17,22,28-29,34H,2,6-12H2,1H3,(H,26,33)(H,30,31);1H/t15-,17+,22-,24-,25+;/m0./s1
• InChIKey: BPCQWEATVPGPEO-JLLCGSPGSA-N
• XLogP: 0.69
• TPSA: 182.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.54
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[3-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde?

The IUPAC name of (3S)-4-[[3-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde (CID 157418400) is (3S)-4-[[3-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for (3S)-4-[[3-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for (3S)-4-[[3-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde is CN1CCC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)CCNC(=O)[C@@H](O)CC(=O)O)=CC[C@@]3(O)[C@H]1C5.O=CC(F)(F)F.

What is the InChIKey of (3S)-4-[[3-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde?

The InChIKey is BPCQWEATVPGPEO-JLLCGSPGSA-N. The full InChI is InChI=1S/C25H30N2O9.C2HF3O/c1-27-10-2-7-24-20-13-3-4-14(28)21(20)36-22(24)16(5-8-25(24,34)17(27)11-13)35-19(32)6-9-26-23(33)15(29)12-18(30)31;3-2(4,5)1-6/h3-5,15,17,22,28-29,34H,2,6-12H2,1H3,(H,26,33)(H,30,31);1H/t15-,17+,22-,24-,25+;/m0./s1.

What are the key properties of (3S)-4-[[3-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde?

(3S)-4-[[3-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 600.54 g/mol, XLogP of 0.69, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[3-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157418400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).