[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoate;ethanol

C57H82N2O14 — CID 142856426

About [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoate;ethanol

[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoate;ethanol (PubChem CID 142856426) has the molecular formula C57H82N2O14 and a molecular weight of 1019.28 g/mol. Its IUPAC name is [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoate;ethanol.

Molecular Properties

• Compound Name: [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoate;ethanol
• PubChem CID: 142856426
• Molecular Formula: C57H82N2O14
• Molecular Weight: 1019.28 g/mol
• Exact Mass: 1018.58
• IUPAC Name: [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoate;ethanol
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OC(=O)CCC(=O)NC(CO)(CO)CO)CC2(C)C)C(C)(C)CC(OC(=O)CCC(=O)NC(CO)CO)C1=O.CCO
• InChI: InChI=1S/C55H76N2O13.C2H6O/c1-36(17-13-19-38(3)21-23-43-40(5)51(67)45(29-53(43,7)8)69-49(65)27-25-47(63)56-42(31-58)32-59)15-11-12-16-37(2)18-14-20-39(4)22-24-44-41(6)52(68)46(30-54(44,9)10)70-50(66)28-26-48(64)57-55(33-60,34-61)35-62;1-2-3/h11-24,42,45-46,58-62H,25-35H2,1-10H3,(H,56,63)(H,57,64);3H,2H2,1H3/b12-11+,17-13+,18-14+,23-21+,24-22+,36-15+,37-16+,38-19+,39-20+
• InChIKey: AUEIBOIOKCEIDD-JGHBZQMTSA-N
• XLogP: 5.87
• TPSA: 266.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1019.28
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoate;ethanol?

The IUPAC name of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoate;ethanol (CID 142856426) is [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoate;ethanol.

What is the SMILES notation for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoate;ethanol?

The canonical SMILES for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoate;ethanol is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OC(=O)CCC(=O)NC(CO)(CO)CO)CC2(C)C)C(C)(C)CC(OC(=O)CCC(=O)NC(CO)CO)C1=O.CCO.

What is the InChIKey of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoate;ethanol?

The InChIKey is AUEIBOIOKCEIDD-JGHBZQMTSA-N. The full InChI is InChI=1S/C55H76N2O13.C2H6O/c1-36(17-13-19-38(3)21-23-43-40(5)51(67)45(29-53(43,7)8)69-49(65)27-25-47(63)56-42(31-58)32-59)15-11-12-16-37(2)18-14-20-39(4)22-24-44-41(6)52(68)46(30-54(44,9)10)70-50(66)28-26-48(64)57-55(33-60,34-61)35-62;1-2-3/h11-24,42,45-46,58-62H,25-35H2,1-10H3,(H,56,63)(H,57,64);3H,2H2,1H3/b12-11+,17-13+,18-14+,23-21+,24-22+,36-15+,37-16+,38-19+,39-20+;.

What are the key properties of [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoate;ethanol?

[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoate;ethanol has a molecular weight of 1019.28 g/mol, XLogP of 5.87, 25 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoate;ethanol is sourced from PubChem (CID 142856426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).