[26,28-dibenzoyloxy-27-hydroxy-11-[(E)-prop-1-enyl]-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] benzoate

C52H40O7 — CID 25266150

IUPAC[26,28-dibenzoyloxy-27-hydroxy-11-[(E)-prop-1-enyl]-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] benzoate
SMILESC/C=C/c1cc2c(O)c(c1)Cc1cccc(c1OC(=O)c1ccccc1)Cc1cccc(c1OC(=O)c1ccccc1)Cc1cccc(c1OC(=O)c1ccccc1)C2
InChIInChI=1S/C52H40O7/c1-2-15-34-28-44-32-42-26-13-24-40(48(42)58-51(55)36-18-8-4-9-19-36)30-38-22-12-23-39(47(38)57-50(54)35-16-6-3-7-17-35)31-41-25-14-27-43(33-45(29-34)46(44)53)49(41)59-52(56)37-20-10-5-11-21-37/h2-29,53H,30-33H2,1H3/b15-2+
InChIKeyLLQCDUQLXLYMLE-RSSMCMFDSA-N
MW776.89 g/mol
LogP10.76
Rot. Bonds7

About [26,28-dibenzoyloxy-27-hydroxy-11-[(E)-prop-1-enyl]-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] benzoate

[26,28-dibenzoyloxy-27-hydroxy-11-[(E)-prop-1-enyl]-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] benzoate (PubChem CID 25266150) has the molecular formula C52H40O7 and a molecular weight of 776.89 g/mol. Its IUPAC name is [26,28-dibenzoyloxy-27-hydroxy-11-[(E)-prop-1-enyl]-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] benzoate.

Molecular Properties

Compound Name[26,28-dibenzoyloxy-27-hydroxy-11-[(E)-prop-1-enyl]-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] benzoate
PubChem CID25266150
Molecular FormulaC52H40O7
Molecular Weight776.89 g/mol
Exact Mass776.28
IUPAC Name[26,28-dibenzoyloxy-27-hydroxy-11-[(E)-prop-1-enyl]-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] benzoate
SMILESC/C=C/c1cc2c(O)c(c1)Cc1cccc(c1OC(=O)c1ccccc1)Cc1cccc(c1OC(=O)c1ccccc1)Cc1cccc(c1OC(=O)c1ccccc1)C2
InChIInChI=1S/C52H40O7/c1-2-15-34-28-44-32-42-26-13-24-40(48(42)58-51(55)36-18-8-4-9-19-36)30-38-22-12-23-39(47(38)57-50(54)35-16-6-3-7-17-35)31-41-25-14-27-43(33-45(29-34)46(44)53)49(41)59-52(56)37-20-10-5-11-21-37/h2-29,53H,30-33H2,1H3/b15-2+
InChIKeyLLQCDUQLXLYMLE-RSSMCMFDSA-N
XLogP10.76
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.89
LogP ≤ 510.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [26,28-dibenzoyloxy-27-hydroxy-11-[(E)-prop-1-enyl]-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] benzoate with MolForge

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

Launch Full Analysis

Related Compounds

(26,27-dibenzoyloxy-5,11,17,23-tetratert-butyl-28-hydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl) benzoate
CID 5147915
[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
[27,28-dibenzoyloxy-5,11,23-tritert-butyl-26-hydroxy-17-(2-oxoethyl)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] benzoate
CID 10557815
[27-hydroxy-11,23-dinitro-26,28-bis(phenylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] benzoate
CID 10724039
[27-hydroxy-28-(2-methylpropanoyloxy)-5-nitro-26-prop-2-enoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] benzoate
CID 102124313
(26-butoxy-28-phenylmethoxy-27-propoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl) benzoate
CID 10818607
[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
[3-hydroxy-5-[(E)-2-phenylethenyl]phenyl] benzoate
CID 15940306
25,26,27,28-tetrahydroxy-11-methyl-17-[(E)-2-(1-phenylpyridin-1-ium-4-yl)ethenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5-carbaldehyde
CID 162178426
(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate
CID 100914359
[5,11,17,23-tetratert-butyl-27-(3,4-dihydroxybenzoyl)oxy-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] 3,4-dihydroxybenzoate
CID 11768185
methyl 2-benzoyloxy-3-hydroxybenzoate
CID 68781973

Frequently Asked Questions

What is the IUPAC name of [26,28-dibenzoyloxy-27-hydroxy-11-[(E)-prop-1-enyl]-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] benzoate?
The IUPAC name of [26,28-dibenzoyloxy-27-hydroxy-11-[(E)-prop-1-enyl]-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] benzoate (CID 25266150) is [26,28-dibenzoyloxy-27-hydroxy-11-[(E)-prop-1-enyl]-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] benzoate.
What is the SMILES notation for [26,28-dibenzoyloxy-27-hydroxy-11-[(E)-prop-1-enyl]-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] benzoate?
The canonical SMILES for [26,28-dibenzoyloxy-27-hydroxy-11-[(E)-prop-1-enyl]-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] benzoate is C/C=C/c1cc2c(O)c(c1)Cc1cccc(c1OC(=O)c1ccccc1)Cc1cccc(c1OC(=O)c1ccccc1)Cc1cccc(c1OC(=O)c1ccccc1)C2.
What is the InChIKey of [26,28-dibenzoyloxy-27-hydroxy-11-[(E)-prop-1-enyl]-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] benzoate?
The InChIKey is LLQCDUQLXLYMLE-RSSMCMFDSA-N. The full InChI is InChI=1S/C52H40O7/c1-2-15-34-28-44-32-42-26-13-24-40(48(42)58-51(55)36-18-8-4-9-19-36)30-38-22-12-23-39(47(38)57-50(54)35-16-6-3-7-17-35)31-41-25-14-27-43(33-45(29-34)46(44)53)49(41)59-52(56)37-20-10-5-11-21-37/h2-29,53H,30-33H2,1H3/b15-2+.
What are the key properties of [26,28-dibenzoyloxy-27-hydroxy-11-[(E)-prop-1-enyl]-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] benzoate?
[26,28-dibenzoyloxy-27-hydroxy-11-[(E)-prop-1-enyl]-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] benzoate has a molecular weight of 776.89 g/mol, XLogP of 10.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [26,28-dibenzoyloxy-27-hydroxy-11-[(E)-prop-1-enyl]-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] benzoate is sourced from PubChem (CID 25266150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).