[26,28-dihydroxy-27-(3,4,5-trihydroxybenzoyl)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] 3,4,5-trihydroxybenzoate

C42H32O12 — CID 10509131

IUPAC[26,28-dihydroxy-27-(3,4,5-trihydroxybenzoyl)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] 3,4,5-trihydroxybenzoate
SMILESO=C(Oc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OC(=O)c1cc(O)c(O)c(O)c1)Cc1cccc(c1O)C2)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C42H32O12/c43-31-17-29(18-32(44)37(31)49)41(51)53-39-25-9-3-11-27(39)15-23-7-2-8-24(36(23)48)16-28-12-4-10-26(14-22-6-1-5-21(13-25)35(22)47)40(28)54-42(52)30-19-33(45)38(50)34(46)20-30/h1-12,17-20,43-50H,13-16H2
InChIKeyOFXSMEJBQCAMKX-UHFFFAOYSA-N
MW728.71 g/mol
LogP6.45
Rot. Bonds4

About [26,28-dihydroxy-27-(3,4,5-trihydroxybenzoyl)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] 3,4,5-trihydroxybenzoate

[26,28-dihydroxy-27-(3,4,5-trihydroxybenzoyl)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] 3,4,5-trihydroxybenzoate (PubChem CID 10509131) has the molecular formula C42H32O12 and a molecular weight of 728.71 g/mol. Its IUPAC name is [26,28-dihydroxy-27-(3,4,5-trihydroxybenzoyl)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] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[26,28-dihydroxy-27-(3,4,5-trihydroxybenzoyl)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] 3,4,5-trihydroxybenzoate
PubChem CID10509131
Molecular FormulaC42H32O12
Molecular Weight728.71 g/mol
Exact Mass728.19
IUPAC Name[26,28-dihydroxy-27-(3,4,5-trihydroxybenzoyl)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] 3,4,5-trihydroxybenzoate
SMILESO=C(Oc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OC(=O)c1cc(O)c(O)c(O)c1)Cc1cccc(c1O)C2)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C42H32O12/c43-31-17-29(18-32(44)37(31)49)41(51)53-39-25-9-3-11-27(39)15-23-7-2-8-24(36(23)48)16-28-12-4-10-26(14-22-6-1-5-21(13-25)35(22)47)40(28)54-42(52)30-19-33(45)38(50)34(46)20-30/h1-12,17-20,43-50H,13-16H2
InChIKeyOFXSMEJBQCAMKX-UHFFFAOYSA-N
XLogP6.45
TPSA214.44 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500728.71
LogP ≤ 56.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [26,28-dihydroxy-27-(3,4,5-trihydroxybenzoyl)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] 3,4,5-trihydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [26,28-dihydroxy-27-(3,4,5-trihydroxybenzoyl)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] 3,4,5-trihydroxybenzoate?
The IUPAC name of [26,28-dihydroxy-27-(3,4,5-trihydroxybenzoyl)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] 3,4,5-trihydroxybenzoate (CID 10509131) is [26,28-dihydroxy-27-(3,4,5-trihydroxybenzoyl)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] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [26,28-dihydroxy-27-(3,4,5-trihydroxybenzoyl)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] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [26,28-dihydroxy-27-(3,4,5-trihydroxybenzoyl)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] 3,4,5-trihydroxybenzoate is O=C(Oc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OC(=O)c1cc(O)c(O)c(O)c1)Cc1cccc(c1O)C2)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [26,28-dihydroxy-27-(3,4,5-trihydroxybenzoyl)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] 3,4,5-trihydroxybenzoate?
The InChIKey is OFXSMEJBQCAMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32O12/c43-31-17-29(18-32(44)37(31)49)41(51)53-39-25-9-3-11-27(39)15-23-7-2-8-24(36(23)48)16-28-12-4-10-26(14-22-6-1-5-21(13-25)35(22)47)40(28)54-42(52)30-19-33(45)38(50)34(46)20-30/h1-12,17-20,43-50H,13-16H2.
What are the key properties of [26,28-dihydroxy-27-(3,4,5-trihydroxybenzoyl)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] 3,4,5-trihydroxybenzoate?
[26,28-dihydroxy-27-(3,4,5-trihydroxybenzoyl)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] 3,4,5-trihydroxybenzoate has a molecular weight of 728.71 g/mol, XLogP of 6.45, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [26,28-dihydroxy-27-(3,4,5-trihydroxybenzoyl)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] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 10509131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).