(14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-methylsulfanyloxy-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one

C24H34O5S — CID 145317036

About (14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-methylsulfanyloxy-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one

(14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-methylsulfanyloxy-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one (PubChem CID 145317036) has the molecular formula C24H34O5S and a molecular weight of 434.60 g/mol. Its IUPAC name is (14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-methylsulfanyloxy-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one.

Molecular Properties

• Compound Name: (14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-methylsulfanyloxy-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
• PubChem CID: 145317036
• Molecular Formula: C24H34O5S
• Molecular Weight: 434.60 g/mol
• Exact Mass: 434.21
• IUPAC Name: (14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-methylsulfanyloxy-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
• SMILES: CSOC1C(C)=CC23C(=O)C(C=C4COC(C)(C)OC4C12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
• InChI: InChI=1S/C24H34O5S/c1-12-10-23-13(2)8-16-17(21(16,3)4)15(18(23)25)9-14-11-27-22(5,6)28-20(14)24(23,26)19(12)29-30-7/h9-10,13,15-17,19-20,26H,8,11H2,1-7H3/t13-,15?,16-,17+,19?,20?,23?,24?/m1/s1
• InChIKey: LIPPYHMZACXSIA-VYWQODHQSA-N
• XLogP: 3.92
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.60
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-methylsulfanyloxy-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?

The IUPAC name of (14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-methylsulfanyloxy-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one (CID 145317036) is (14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-methylsulfanyloxy-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one.

What is the SMILES notation for (14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-methylsulfanyloxy-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?

The canonical SMILES for (14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-methylsulfanyloxy-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one is CSOC1C(C)=CC23C(=O)C(C=C4COC(C)(C)OC4C12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C.

What is the InChIKey of (14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-methylsulfanyloxy-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?

The InChIKey is LIPPYHMZACXSIA-VYWQODHQSA-N. The full InChI is InChI=1S/C24H34O5S/c1-12-10-23-13(2)8-16-17(21(16,3)4)15(18(23)25)9-14-11-27-22(5,6)28-20(14)24(23,26)19(12)29-30-7/h9-10,13,15-17,19-20,26H,8,11H2,1-7H3/t13-,15?,16-,17+,19?,20?,23?,24?/m1/s1.

What are the key properties of (14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-methylsulfanyloxy-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?

(14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-methylsulfanyloxy-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one has a molecular weight of 434.60 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-4-methylsulfanyloxy-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one is sourced from PubChem (CID 145317036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).