[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

C58H64O10 — CID 11768185

IUPAC[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
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OC(=O)c1ccc(O)c(O)c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OC(=O)c1ccc(O)c(O)c1)C2
InChIInChI=1S/C58H64O10/c1-55(2,3)41-21-33-17-37-25-43(57(7,8)9)27-39(51(37)67-53(65)31-13-15-45(59)47(61)29-31)19-35-23-42(56(4,5)6)24-36(50(35)64)20-40-28-44(58(10,11)12)26-38(18-34(22-41)49(33)63)52(40)68-54(66)32-14-16-46(60)48(62)30-32/h13-16,21-30,59-64H,17-20H2,1-12H3
InChIKeySBOPDMXLDQFECN-UHFFFAOYSA-N
MW921.14 g/mol
LogP12.23
Rot. Bonds4

About [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

[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 (PubChem CID 11768185) has the molecular formula C58H64O10 and a molecular weight of 921.14 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID11768185
Molecular FormulaC58H64O10
Molecular Weight921.14 g/mol
Exact Mass920.45
IUPAC Name[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
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OC(=O)c1ccc(O)c(O)c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OC(=O)c1ccc(O)c(O)c1)C2
InChIInChI=1S/C58H64O10/c1-55(2,3)41-21-33-17-37-25-43(57(7,8)9)27-39(51(37)67-53(65)31-13-15-45(59)47(61)29-31)19-35-23-42(56(4,5)6)24-36(50(35)64)20-40-28-44(58(10,11)12)26-38(18-34(22-41)49(33)63)52(40)68-54(66)32-14-16-46(60)48(62)30-32/h13-16,21-30,59-64H,17-20H2,1-12H3
InChIKeySBOPDMXLDQFECN-UHFFFAOYSA-N
XLogP12.23
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.14
LogP ≤ 512.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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 [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 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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OC(=O)c1ccc(O)c(O)c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OC(=O)c1ccc(O)c(O)c1)C2.
What is the InChIKey of [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?
The InChIKey is SBOPDMXLDQFECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H64O10/c1-55(2,3)41-21-33-17-37-25-43(57(7,8)9)27-39(51(37)67-53(65)31-13-15-45(59)47(61)29-31)19-35-23-42(56(4,5)6)24-36(50(35)64)20-40-28-44(58(10,11)12)26-38(18-34(22-41)49(33)63)52(40)68-54(66)32-14-16-46(60)48(62)30-32/h13-16,21-30,59-64H,17-20H2,1-12H3.
What are the key properties of [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?
[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 has a molecular weight of 921.14 g/mol, XLogP of 12.23, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 11768185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).