(Z)-4-[(2S,17S,19R)-12-hydroxy-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid

C38H44O9 — CID 102283746

About (Z)-4-[(2S,17S,19R)-12-hydroxy-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid

(Z)-4-[(2S,17S,19R)-12-hydroxy-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid (PubChem CID 102283746) has the molecular formula C38H44O9 and a molecular weight of 644.76 g/mol. Its IUPAC name is (Z)-4-[(2S,17S,19R)-12-hydroxy-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[(2S,17S,19R)-12-hydroxy-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
• PubChem CID: 102283746
• Molecular Formula: C38H44O9
• Molecular Weight: 644.76 g/mol
• Exact Mass: 644.30
• IUPAC Name: (Z)-4-[(2S,17S,19R)-12-hydroxy-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
• SMILES: CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5CC1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C/C=C/C(C)(C)O)O2
• InChI: InChI=1S/C38H44O9/c1-20(2)10-11-24-30-23(13-16-36(8,45-30)15-9-14-34(4,5)44)28(39)27-29(40)25-18-22-19-26-35(6,7)47-37(32(22)41,17-12-21(3)33(42)43)38(25,26)46-31(24)27/h9-10,12-14,16,18,22,26,39,44H,11,15,17,19H2,1-8H3,(H,42,43)/b14-9+,21-12-/t22-,26?,36?,37+,38-/m1/s1
• InChIKey: AAEQTEKIFSEBLF-WSCXFWBLSA-N
• XLogP: 6.21
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.76
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(2S,17S,19R)-12-hydroxy-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid?

The IUPAC name of (Z)-4-[(2S,17S,19R)-12-hydroxy-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid (CID 102283746) is (Z)-4-[(2S,17S,19R)-12-hydroxy-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid.

What is the SMILES notation for (Z)-4-[(2S,17S,19R)-12-hydroxy-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid?

The canonical SMILES for (Z)-4-[(2S,17S,19R)-12-hydroxy-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid is CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5CC1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C/C=C/C(C)(C)O)O2.

What is the InChIKey of (Z)-4-[(2S,17S,19R)-12-hydroxy-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid?

The InChIKey is AAEQTEKIFSEBLF-WSCXFWBLSA-N. The full InChI is InChI=1S/C38H44O9/c1-20(2)10-11-24-30-23(13-16-36(8,45-30)15-9-14-34(4,5)44)28(39)27-29(40)25-18-22-19-26-35(6,7)47-37(32(22)41,17-12-21(3)33(42)43)38(25,26)46-31(24)27/h9-10,12-14,16,18,22,26,39,44H,11,15,17,19H2,1-8H3,(H,42,43)/b14-9+,21-12-/t22-,26?,36?,37+,38-/m1/s1.

What are the key properties of (Z)-4-[(2S,17S,19R)-12-hydroxy-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid?

(Z)-4-[(2S,17S,19R)-12-hydroxy-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid has a molecular weight of 644.76 g/mol, XLogP of 6.21, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[(2S,17S,19R)-12-hydroxy-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 102283746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).