[26,28-dihydroxy-27-(2-methoxyacetyl)oxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2-methoxyacetate

C34H32O8 — CID 177434357

IUPAC[26,28-dihydroxy-27-(2-methoxyacetyl)oxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2-methoxyacetate
SMILESCOCC(=O)Oc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OC(=O)COC)Cc1cccc(c1O)C2
InChIInChI=1S/C34H32O8/c1-39-19-29(35)41-33-25-11-5-12-26(33)16-22-8-4-10-24(32(22)38)18-28-14-6-13-27(34(28)42-30(36)20-40-2)17-23-9-3-7-21(15-25)31(23)37/h3-14,37-38H,15-20H2,1-2H3
InChIKeyXTULEEHFPOAJLO-UHFFFAOYSA-N
MW568.62 g/mol
LogP4.88
Rot. Bonds6

About [26,28-dihydroxy-27-(2-methoxyacetyl)oxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2-methoxyacetate

[26,28-dihydroxy-27-(2-methoxyacetyl)oxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2-methoxyacetate (PubChem CID 177434357) has the molecular formula C34H32O8 and a molecular weight of 568.62 g/mol. Its IUPAC name is [26,28-dihydroxy-27-(2-methoxyacetyl)oxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2-methoxyacetate.

Molecular Properties

Compound Name[26,28-dihydroxy-27-(2-methoxyacetyl)oxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2-methoxyacetate
PubChem CID177434357
Molecular FormulaC34H32O8
Molecular Weight568.62 g/mol
Exact Mass568.21
IUPAC Name[26,28-dihydroxy-27-(2-methoxyacetyl)oxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2-methoxyacetate
SMILESCOCC(=O)Oc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OC(=O)COC)Cc1cccc(c1O)C2
InChIInChI=1S/C34H32O8/c1-39-19-29(35)41-33-25-11-5-12-26(33)16-22-8-4-10-24(32(22)38)18-28-14-6-13-27(34(28)42-30(36)20-40-2)17-23-9-3-7-21(15-25)31(23)37/h3-14,37-38H,15-20H2,1-2H3
InChIKeyXTULEEHFPOAJLO-UHFFFAOYSA-N
XLogP4.88
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.62
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [26,28-dihydroxy-27-(2-methoxyacetyl)oxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2-methoxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [26,28-dihydroxy-27-(2-methoxyacetyl)oxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2-methoxyacetate?
The IUPAC name of [26,28-dihydroxy-27-(2-methoxyacetyl)oxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2-methoxyacetate (CID 177434357) is [26,28-dihydroxy-27-(2-methoxyacetyl)oxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2-methoxyacetate.
What is the SMILES notation for [26,28-dihydroxy-27-(2-methoxyacetyl)oxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2-methoxyacetate?
The canonical SMILES for [26,28-dihydroxy-27-(2-methoxyacetyl)oxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2-methoxyacetate is COCC(=O)Oc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OC(=O)COC)Cc1cccc(c1O)C2.
What is the InChIKey of [26,28-dihydroxy-27-(2-methoxyacetyl)oxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2-methoxyacetate?
The InChIKey is XTULEEHFPOAJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32O8/c1-39-19-29(35)41-33-25-11-5-12-26(33)16-22-8-4-10-24(32(22)38)18-28-14-6-13-27(34(28)42-30(36)20-40-2)17-23-9-3-7-21(15-25)31(23)37/h3-14,37-38H,15-20H2,1-2H3.
What are the key properties of [26,28-dihydroxy-27-(2-methoxyacetyl)oxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2-methoxyacetate?
[26,28-dihydroxy-27-(2-methoxyacetyl)oxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2-methoxyacetate has a molecular weight of 568.62 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [26,28-dihydroxy-27-(2-methoxyacetyl)oxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2-methoxyacetate is sourced from PubChem (CID 177434357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).