(E)-4-[(1S,2S,8R,10S,17S,19R)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide

C42H55NO9 — CID 100951592

About (E)-4-[(1S,2S,8R,10S,17S,19R)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide

(E)-4-[(1S,2S,8R,10S,17S,19R)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide (PubChem CID 100951592) has the molecular formula C42H55NO9 and a molecular weight of 717.90 g/mol. Its IUPAC name is (E)-4-[(1S,2S,8R,10S,17S,19R)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[(1S,2S,8R,10S,17S,19R)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide
• PubChem CID: 100951592
• Molecular Formula: C42H55NO9
• Molecular Weight: 717.90 g/mol
• Exact Mass: 717.39
• IUPAC Name: (E)-4-[(1S,2S,8R,10S,17S,19R)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide
• SMILES: CCOCCNC(=O)/C(C)=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)c6c(c(CC=C(C)C)c5O[C@]431)O[C@](C)(CCC=C(C)C)C[C@@H]6O)C2=O
• InChI: InChI=1S/C42H55NO9/c1-10-49-19-18-43-38(48)25(6)15-17-41-37(47)26-20-28-33(45)32-34(46)31-29(44)22-40(9,16-11-12-23(2)3)50-35(31)27(14-13-24(4)5)36(32)51-42(28,41)30(21-26)39(7,8)52-41/h12-13,15,20,26,29-30,44,46H,10-11,14,16-19,21-22H2,1-9H3,(H,43,48)/b25-15+/t26-,29+,30+,40-,41+,42-/m1/s1
• InChIKey: MNSPZBKBCAAWFX-WPWGFOEDSA-N
• XLogP: 6.72
• TPSA: 140.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.90
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1S,2S,8R,10S,17S,19R)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide?

The IUPAC name of (E)-4-[(1S,2S,8R,10S,17S,19R)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide (CID 100951592) is (E)-4-[(1S,2S,8R,10S,17S,19R)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide.

What is the SMILES notation for (E)-4-[(1S,2S,8R,10S,17S,19R)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide?

The canonical SMILES for (E)-4-[(1S,2S,8R,10S,17S,19R)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide is CCOCCNC(=O)/C(C)=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)c6c(c(CC=C(C)C)c5O[C@]431)O[C@](C)(CCC=C(C)C)C[C@@H]6O)C2=O.

What is the InChIKey of (E)-4-[(1S,2S,8R,10S,17S,19R)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide?

The InChIKey is MNSPZBKBCAAWFX-WPWGFOEDSA-N. The full InChI is InChI=1S/C42H55NO9/c1-10-49-19-18-43-38(48)25(6)15-17-41-37(47)26-20-28-33(45)32-34(46)31-29(44)22-40(9,16-11-12-23(2)3)50-35(31)27(14-13-24(4)5)36(32)51-42(28,41)30(21-26)39(7,8)52-41/h12-13,15,20,26,29-30,44,46H,10-11,14,16-19,21-22H2,1-9H3,(H,43,48)/b25-15+/t26-,29+,30+,40-,41+,42-/m1/s1.

What are the key properties of (E)-4-[(1S,2S,8R,10S,17S,19R)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide?

(E)-4-[(1S,2S,8R,10S,17S,19R)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide has a molecular weight of 717.90 g/mol, XLogP of 6.72, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[(1S,2S,8R,10S,17S,19R)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide is sourced from PubChem (CID 100951592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).