(7,13-diacetyloxy-2,12-dihydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-16-yl) acetate

C26H34O12 — CID 163111383

About (7,13-diacetyloxy-2,12-dihydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-16-yl) acetate

(7,13-diacetyloxy-2,12-dihydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-16-yl) acetate (PubChem CID 163111383) has the molecular formula C26H34O12 and a molecular weight of 538.55 g/mol. Its IUPAC name is (7,13-diacetyloxy-2,12-dihydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-16-yl) acetate.

Molecular Properties

• Compound Name: (7,13-diacetyloxy-2,12-dihydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-16-yl) acetate
• PubChem CID: 163111383
• Molecular Formula: C26H34O12
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.21
• IUPAC Name: (7,13-diacetyloxy-2,12-dihydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-16-yl) acetate
• SMILES: C=C1C2OC2C(O)C2(C)C3OC3C(OC(C)=O)C(C)C2C(OC(C)=O)C2(O)C(C)C(=O)OC2C1OC(C)=O
• InChI: InChI=1S/C26H34O12/c1-8-14-21(35-13(6)29)26(32)10(3)24(31)38-23(26)17(34-12(5)28)9(2)16-18(36-16)20(30)25(14,7)22-19(37-22)15(8)33-11(4)27/h8,10,14-23,30,32H,2H2,1,3-7H3
• InChIKey: MYNFZOWGZNEMLG-UHFFFAOYSA-N
• XLogP: -0.19
• TPSA: 170.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7,13-diacetyloxy-2,12-dihydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-16-yl) acetate?

The IUPAC name of (7,13-diacetyloxy-2,12-dihydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-16-yl) acetate (CID 163111383) is (7,13-diacetyloxy-2,12-dihydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-16-yl) acetate.

What is the SMILES notation for (7,13-diacetyloxy-2,12-dihydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-16-yl) acetate?

The canonical SMILES for (7,13-diacetyloxy-2,12-dihydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-16-yl) acetate is C=C1C2OC2C(O)C2(C)C3OC3C(OC(C)=O)C(C)C2C(OC(C)=O)C2(O)C(C)C(=O)OC2C1OC(C)=O.

What is the InChIKey of (7,13-diacetyloxy-2,12-dihydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-16-yl) acetate?

The InChIKey is MYNFZOWGZNEMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O12/c1-8-14-21(35-13(6)29)26(32)10(3)24(31)38-23(26)17(34-12(5)28)9(2)16-18(36-16)20(30)25(14,7)22-19(37-22)15(8)33-11(4)27/h8,10,14-23,30,32H,2H2,1,3-7H3.

What are the key properties of (7,13-diacetyloxy-2,12-dihydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-16-yl) acetate?

(7,13-diacetyloxy-2,12-dihydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-16-yl) acetate has a molecular weight of 538.55 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7,13-diacetyloxy-2,12-dihydroxy-1,11,15-trimethyl-6-methylidene-10-oxo-4,9,18-trioxapentacyclo[12.5.0.03,5.08,12.017,19]nonadecan-16-yl) acetate is sourced from PubChem (CID 163111383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).