[(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[3-methyl-5-[(3R,4R,5S,7R,8R)-4,5,8-trihydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C27H41NO9 — CID 171317868

About [(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[3-methyl-5-[(3R,4R,5S,7R,8R)-4,5,8-trihydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[3-methyl-5-[(3R,4R,5S,7R,8R)-4,5,8-trihydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 171317868) has the molecular formula C27H41NO9 and a molecular weight of 523.62 g/mol. Its IUPAC name is [(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[3-methyl-5-[(3R,4R,5S,7R,8R)-4,5,8-trihydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[3-methyl-5-[(3R,4R,5S,7R,8R)-4,5,8-trihydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• PubChem CID: 171317868
• Molecular Formula: C27H41NO9
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.28
• IUPAC Name: [(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[3-methyl-5-[(3R,4R,5S,7R,8R)-4,5,8-trihydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• SMILES: CC(=O)O[C@@H](C)C=CC(=O)N[C@@H]1C[C@H](C)[C@H](CC=C(C)C=C[C@H]2O[C@](C)(O)[C@H](O)[C@@]3(CO3)[C@@H]2O)O[C@@H]1C
• InChI: InChI=1S/C27H41NO9/c1-15(8-11-22-24(31)27(14-34-27)25(32)26(6,33)37-22)7-10-21-16(2)13-20(18(4)36-21)28-23(30)12-9-17(3)35-19(5)29/h7-9,11-12,16-18,20-22,24-25,31-33H,10,13-14H2,1-6H3,(H,28,30)/t16-,17-,18+,20+,21-,22+,24+,25-,26-,27+/m0/s1
• InChIKey: DQTXAXNYLWRTPB-MDEKZDPASA-N
• XLogP: 1.28
• TPSA: 147.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[3-methyl-5-[(3R,4R,5S,7R,8R)-4,5,8-trihydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The IUPAC name of [(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[3-methyl-5-[(3R,4R,5S,7R,8R)-4,5,8-trihydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 171317868) is [(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[3-methyl-5-[(3R,4R,5S,7R,8R)-4,5,8-trihydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

What is the SMILES notation for [(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[3-methyl-5-[(3R,4R,5S,7R,8R)-4,5,8-trihydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The canonical SMILES for [(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[3-methyl-5-[(3R,4R,5S,7R,8R)-4,5,8-trihydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CC(=O)O[C@@H](C)C=CC(=O)N[C@@H]1C[C@H](C)[C@H](CC=C(C)C=C[C@H]2O[C@](C)(O)[C@H](O)[C@@]3(CO3)[C@@H]2O)O[C@@H]1C.

What is the InChIKey of [(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[3-methyl-5-[(3R,4R,5S,7R,8R)-4,5,8-trihydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The InChIKey is DQTXAXNYLWRTPB-MDEKZDPASA-N. The full InChI is InChI=1S/C27H41NO9/c1-15(8-11-22-24(31)27(14-34-27)25(32)26(6,33)37-22)7-10-21-16(2)13-20(18(4)36-21)28-23(30)12-9-17(3)35-19(5)29/h7-9,11-12,16-18,20-22,24-25,31-33H,10,13-14H2,1-6H3,(H,28,30)/t16-,17-,18+,20+,21-,22+,24+,25-,26-,27+/m0/s1.

What are the key properties of [(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[3-methyl-5-[(3R,4R,5S,7R,8R)-4,5,8-trihydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

[(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[3-methyl-5-[(3R,4R,5S,7R,8R)-4,5,8-trihydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 523.62 g/mol, XLogP of 1.28, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[3-methyl-5-[(3R,4R,5S,7R,8R)-4,5,8-trihydroxy-5-methyl-1,6-dioxaspiro[2.5]octan-7-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 171317868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).