[4-[8,14,20-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-4,5,6,10,11,12,16,17,18,22,23,24-dodecahydroxy-2-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]phenyl] 2-bromo-2-methylpropanoate

C68H60Br4O20 — CID 101362472

IUPAC[4-[8,14,20-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-4,5,6,10,11,12,16,17,18,22,23,24-dodecahydroxy-2-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]phenyl] 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)Oc1ccc(C2c3cc(c(O)c(O)c3O)C(c3ccc(OC(=O)C(C)(C)Br)cc3)c3cc(c(O)c(O)c3O)C(c3ccc(OC(=O)C(C)(C)Br)cc3)c3cc(c(O)c(O)c3O)C(c3ccc(OC(=O)C(C)(C)Br)cc3)c3cc2c(O)c(O)c3O)cc1
InChIInChI=1S/C68H60Br4O20/c1-65(2,69)61(85)89-33-17-9-29(10-18-33)45-37-25-39(51(75)57(81)49(37)73)46(30-11-19-34(20-12-30)90-62(86)66(3,4)70)41-27-43(55(79)59(83)53(41)77)48(32-15-23-36(24-16-32)92-64(88)68(7,8)72)44-28-42(54(78)60(84)56(44)80)47(40-26-38(45)50(74)58(82)52(40)76)31-13-21-35(22-14-31)91-63(87)67(5,6)71/h9-28,45-48,73-84H,1-8H3
InChIKeyWKQSTUFZLKFLKC-UHFFFAOYSA-N
MW1516.82 g/mol
LogP13.50
Rot. Bonds12

About [4-[8,14,20-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-4,5,6,10,11,12,16,17,18,22,23,24-dodecahydroxy-2-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]phenyl] 2-bromo-2-methylpropanoate

[4-[8,14,20-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-4,5,6,10,11,12,16,17,18,22,23,24-dodecahydroxy-2-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]phenyl] 2-bromo-2-methylpropanoate (PubChem CID 101362472) has the molecular formula C68H60Br4O20 and a molecular weight of 1516.82 g/mol. Its IUPAC name is [4-[8,14,20-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-4,5,6,10,11,12,16,17,18,22,23,24-dodecahydroxy-2-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]phenyl] 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name[4-[8,14,20-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-4,5,6,10,11,12,16,17,18,22,23,24-dodecahydroxy-2-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]phenyl] 2-bromo-2-methylpropanoate
PubChem CID101362472
Molecular FormulaC68H60Br4O20
Molecular Weight1516.82 g/mol
Exact Mass1512.04
IUPAC Name[4-[8,14,20-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-4,5,6,10,11,12,16,17,18,22,23,24-dodecahydroxy-2-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]phenyl] 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)Oc1ccc(C2c3cc(c(O)c(O)c3O)C(c3ccc(OC(=O)C(C)(C)Br)cc3)c3cc(c(O)c(O)c3O)C(c3ccc(OC(=O)C(C)(C)Br)cc3)c3cc(c(O)c(O)c3O)C(c3ccc(OC(=O)C(C)(C)Br)cc3)c3cc2c(O)c(O)c3O)cc1
InChIInChI=1S/C68H60Br4O20/c1-65(2,69)61(85)89-33-17-9-29(10-18-33)45-37-25-39(51(75)57(81)49(37)73)46(30-11-19-34(20-12-30)90-62(86)66(3,4)70)41-27-43(55(79)59(83)53(41)77)48(32-15-23-36(24-16-32)92-64(88)68(7,8)72)44-28-42(54(78)60(84)56(44)80)47(40-26-38(45)50(74)58(82)52(40)76)31-13-21-35(22-14-31)91-63(87)67(5,6)71/h9-28,45-48,73-84H,1-8H3
InChIKeyWKQSTUFZLKFLKC-UHFFFAOYSA-N
XLogP13.50
TPSA347.96 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001516.82
LogP ≤ 513.50
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [4-[8,14,20-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-4,5,6,10,11,12,16,17,18,22,23,24-dodecahydroxy-2-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]phenyl] 2-bromo-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[8,14,20-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-4,5,6,10,11,12,16,17,18,22,23,24-dodecahydroxy-2-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]phenyl] 2-bromo-2-methylpropanoate?
The IUPAC name of [4-[8,14,20-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-4,5,6,10,11,12,16,17,18,22,23,24-dodecahydroxy-2-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]phenyl] 2-bromo-2-methylpropanoate (CID 101362472) is [4-[8,14,20-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-4,5,6,10,11,12,16,17,18,22,23,24-dodecahydroxy-2-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]phenyl] 2-bromo-2-methylpropanoate.
What is the SMILES notation for [4-[8,14,20-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-4,5,6,10,11,12,16,17,18,22,23,24-dodecahydroxy-2-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]phenyl] 2-bromo-2-methylpropanoate?
The canonical SMILES for [4-[8,14,20-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-4,5,6,10,11,12,16,17,18,22,23,24-dodecahydroxy-2-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]phenyl] 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)Oc1ccc(C2c3cc(c(O)c(O)c3O)C(c3ccc(OC(=O)C(C)(C)Br)cc3)c3cc(c(O)c(O)c3O)C(c3ccc(OC(=O)C(C)(C)Br)cc3)c3cc(c(O)c(O)c3O)C(c3ccc(OC(=O)C(C)(C)Br)cc3)c3cc2c(O)c(O)c3O)cc1.
What is the InChIKey of [4-[8,14,20-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-4,5,6,10,11,12,16,17,18,22,23,24-dodecahydroxy-2-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]phenyl] 2-bromo-2-methylpropanoate?
The InChIKey is WKQSTUFZLKFLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H60Br4O20/c1-65(2,69)61(85)89-33-17-9-29(10-18-33)45-37-25-39(51(75)57(81)49(37)73)46(30-11-19-34(20-12-30)90-62(86)66(3,4)70)41-27-43(55(79)59(83)53(41)77)48(32-15-23-36(24-16-32)92-64(88)68(7,8)72)44-28-42(54(78)60(84)56(44)80)47(40-26-38(45)50(74)58(82)52(40)76)31-13-21-35(22-14-31)91-63(87)67(5,6)71/h9-28,45-48,73-84H,1-8H3.
What are the key properties of [4-[8,14,20-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-4,5,6,10,11,12,16,17,18,22,23,24-dodecahydroxy-2-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]phenyl] 2-bromo-2-methylpropanoate?
[4-[8,14,20-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-4,5,6,10,11,12,16,17,18,22,23,24-dodecahydroxy-2-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]phenyl] 2-bromo-2-methylpropanoate has a molecular weight of 1516.82 g/mol, XLogP of 13.50, 12 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8,14,20-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-4,5,6,10,11,12,16,17,18,22,23,24-dodecahydroxy-2-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]phenyl] 2-bromo-2-methylpropanoate is sourced from PubChem (CID 101362472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).