[(1R,4S,5R,8S,10R,13R,14S,17S,18S,19R)-5,9,9,13,17,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate

C39H56O3 — CID 163078624

About [(1R,4S,5R,8S,10R,13R,14S,17S,18S,19R)-5,9,9,13,17,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate

[(1R,4S,5R,8S,10R,13R,14S,17S,18S,19R)-5,9,9,13,17,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate (PubChem CID 163078624) has the molecular formula C39H56O3 and a molecular weight of 572.87 g/mol. Its IUPAC name is [(1R,4S,5R,8S,10R,13R,14S,17S,18S,19R)-5,9,9,13,17,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(1R,4S,5R,8S,10R,13R,14S,17S,18S,19R)-5,9,9,13,17,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate
• PubChem CID: 163078624
• Molecular Formula: C39H56O3
• Molecular Weight: 572.87 g/mol
• Exact Mass: 572.42
• IUPAC Name: [(1R,4S,5R,8S,10R,13R,14S,17S,18S,19R)-5,9,9,13,17,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate
• SMILES: CC1(C)CC[C@]23CC[C@H]4[C@]5(C)CC[C@@H]6C(C)(C)[C@H](OC(=O)C=Cc7ccccc7)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]2[C@H]1OC3
• InChI: InChI=1S/C39H56O3/c1-34(2)23-24-39-22-17-29-37(6)19-15-27-35(3,4)30(42-31(40)14-13-26-11-9-8-10-12-26)18-21-36(27,5)28(37)16-20-38(29,7)32(39)33(34)41-25-39/h8-14,27-30,32-33H,15-25H2,1-7H3/t27-,28-,29+,30-,32+,33-,36+,37-,38+,39+/m1/s1
• InChIKey: SQGFDXKBDQFPLI-DHJVYYDOSA-N
• XLogP: 9.50
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.87
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5R,8S,10R,13R,14S,17S,18S,19R)-5,9,9,13,17,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate?

The IUPAC name of [(1R,4S,5R,8S,10R,13R,14S,17S,18S,19R)-5,9,9,13,17,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate (CID 163078624) is [(1R,4S,5R,8S,10R,13R,14S,17S,18S,19R)-5,9,9,13,17,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate.

What is the SMILES notation for [(1R,4S,5R,8S,10R,13R,14S,17S,18S,19R)-5,9,9,13,17,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate?

The canonical SMILES for [(1R,4S,5R,8S,10R,13R,14S,17S,18S,19R)-5,9,9,13,17,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate is CC1(C)CC[C@]23CC[C@H]4[C@]5(C)CC[C@@H]6C(C)(C)[C@H](OC(=O)C=Cc7ccccc7)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]2[C@H]1OC3.

What is the InChIKey of [(1R,4S,5R,8S,10R,13R,14S,17S,18S,19R)-5,9,9,13,17,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate?

The InChIKey is SQGFDXKBDQFPLI-DHJVYYDOSA-N. The full InChI is InChI=1S/C39H56O3/c1-34(2)23-24-39-22-17-29-37(6)19-15-27-35(3,4)30(42-31(40)14-13-26-11-9-8-10-12-26)18-21-36(27,5)28(37)16-20-38(29,7)32(39)33(34)41-25-39/h8-14,27-30,32-33H,15-25H2,1-7H3/t27-,28-,29+,30-,32+,33-,36+,37-,38+,39+/m1/s1.

What are the key properties of [(1R,4S,5R,8S,10R,13R,14S,17S,18S,19R)-5,9,9,13,17,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate?

[(1R,4S,5R,8S,10R,13R,14S,17S,18S,19R)-5,9,9,13,17,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate has a molecular weight of 572.87 g/mol, XLogP of 9.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4S,5R,8S,10R,13R,14S,17S,18S,19R)-5,9,9,13,17,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 163078624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).