[(1S,4S,5S,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C33H44O8 — CID 118441105

About [(1S,4S,5S,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(1S,4S,5S,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 118441105) has the molecular formula C33H44O8 and a molecular weight of 568.71 g/mol. Its IUPAC name is [(1S,4S,5S,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

• Compound Name: [(1S,4S,5S,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• PubChem CID: 118441105
• Molecular Formula: C33H44O8
• Molecular Weight: 568.71 g/mol
• Exact Mass: 568.30
• IUPAC Name: [(1S,4S,5S,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• SMILES: CC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)OC4[C@]2(O)[C@H]1OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@H]1[C@@H](C[C@H]3C)C1(C)C
• InChI: InChI=1S/C33H44O8/c1-16-14-31-17(2)12-20-21(27(20,3)4)19(22(31)34)13-18-15-38-29(7,8)40-24(18)33(31,37)23(16)39-26(36)32-11-10-30(9,25(35)41-32)28(32,5)6/h13-14,17,19-21,23-24,37H,10-12,15H2,1-9H3/t17-,19+,20-,21+,23+,24?,30?,31+,32?,33-/m1/s1
• InChIKey: QKWIGMXEFCKACR-YFKDOTKVSA-N
• XLogP: 4.29
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.71
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The IUPAC name of [(1S,4S,5S,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 118441105) is [(1S,4S,5S,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

What is the SMILES notation for [(1S,4S,5S,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The canonical SMILES for [(1S,4S,5S,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)OC4[C@]2(O)[C@H]1OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)[C@H]1[C@@H](C[C@H]3C)C1(C)C.

What is the InChIKey of [(1S,4S,5S,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

The InChIKey is QKWIGMXEFCKACR-YFKDOTKVSA-N. The full InChI is InChI=1S/C33H44O8/c1-16-14-31-17(2)12-20-21(27(20,3)4)19(22(31)34)13-18-15-38-29(7,8)40-24(18)33(31,37)23(16)39-26(36)32-11-10-30(9,25(35)41-32)28(32,5)6/h13-14,17,19-21,23-24,37H,10-12,15H2,1-9H3/t17-,19+,20-,21+,23+,24?,30?,31+,32?,33-/m1/s1.

What are the key properties of [(1S,4S,5S,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?

[(1S,4S,5S,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 568.71 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,5S,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 118441105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).