[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-(ethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C30H46N2O7 — CID 74539290

About [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-(ethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-(ethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 74539290) has the molecular formula C30H46N2O7 and a molecular weight of 546.71 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-(ethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

• Compound Name: [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-(ethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• PubChem CID: 74539290
• Molecular Formula: C30H46N2O7
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.33
• IUPAC Name: [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-(ethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• SMILES: CCNC(=O)C[C@@H]1CC2(CO2)C[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)O1
• InChI: InChI=1S/C30H46N2O7/c1-7-31-29(35)15-25-17-30(18-36-30)16-24(39-25)11-8-19(2)9-12-27-20(3)14-26(22(5)38-27)32-28(34)13-10-21(4)37-23(6)33/h8-11,13,20-22,24-27H,7,12,14-18H2,1-6H3,(H,31,35)(H,32,34)/b11-8+,13-10-,19-9+/t20-,21-,22+,24+,25+,26+,27-,30?/m0/s1
• InChIKey: LZCJWXOYQHQQLG-BNKKRUBZSA-N
• XLogP: 3.53
• TPSA: 115.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-(ethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The IUPAC name of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-(ethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 74539290) is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-(ethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

What is the SMILES notation for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-(ethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The canonical SMILES for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-(ethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CCNC(=O)C[C@@H]1CC2(CO2)C[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)O1.

What is the InChIKey of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-(ethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The InChIKey is LZCJWXOYQHQQLG-BNKKRUBZSA-N. The full InChI is InChI=1S/C30H46N2O7/c1-7-31-29(35)15-25-17-30(18-36-30)16-24(39-25)11-8-19(2)9-12-27-20(3)14-26(22(5)38-27)32-28(34)13-10-21(4)37-23(6)33/h8-11,13,20-22,24-27H,7,12,14-18H2,1-6H3,(H,31,35)(H,32,34)/b11-8+,13-10-,19-9+/t20-,21-,22+,24+,25+,26+,27-,30?/m0/s1.

What are the key properties of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-(ethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-(ethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 546.71 g/mol, XLogP of 3.53, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-(ethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 74539290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).