5,11,17,23-tetratert-butyl-26,28-bis[[chloro(diphenyl)silyl]oxy]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-dodecaene-25,27-diol

C68H74Cl2O4Si2 — CID 5247429

IUPAC5,11,17,23-tetratert-butyl-26,28-bis[[chloro(diphenyl)silyl]oxy]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-dodecaene-25,27-diol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O[Si](Cl)(c1ccccc1)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O[Si](Cl)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C68H74Cl2O4Si2/c1-65(2,3)53-37-45-33-49-41-55(67(7,8)9)43-51(63(49)73-75(69,57-25-17-13-18-26-57)58-27-19-14-20-28-58)35-47-39-54(66(4,5)6)40-48(62(47)72)36-52-44-56(68(10,11)12)42-50(34-46(38-53)61(45)71)64(52)74-76(70,59-29-21-15-22-30-59)60-31-23-16-24-32-60/h13-32,37-44,71-72H,33-36H2,1-12H3
InChIKeyRAFQTAAJAABCIN-UHFFFAOYSA-N
MW1082.41 g/mol
LogP14.71
Rot. Bonds8

About 5,11,17,23-tetratert-butyl-26,28-bis[[chloro(diphenyl)silyl]oxy]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-dodecaene-25,27-diol

5,11,17,23-tetratert-butyl-26,28-bis[[chloro(diphenyl)silyl]oxy]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-dodecaene-25,27-diol (PubChem CID 5247429) has the molecular formula C68H74Cl2O4Si2 and a molecular weight of 1082.41 g/mol. Its IUPAC name is 5,11,17,23-tetratert-butyl-26,28-bis[[chloro(diphenyl)silyl]oxy]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-dodecaene-25,27-diol.

Molecular Properties

Compound Name5,11,17,23-tetratert-butyl-26,28-bis[[chloro(diphenyl)silyl]oxy]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-dodecaene-25,27-diol
PubChem CID5247429
Molecular FormulaC68H74Cl2O4Si2
Molecular Weight1082.41 g/mol
Exact Mass1080.45
IUPAC Name5,11,17,23-tetratert-butyl-26,28-bis[[chloro(diphenyl)silyl]oxy]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-dodecaene-25,27-diol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O[Si](Cl)(c1ccccc1)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O[Si](Cl)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C68H74Cl2O4Si2/c1-65(2,3)53-37-45-33-49-41-55(67(7,8)9)43-51(63(49)73-75(69,57-25-17-13-18-26-57)58-27-19-14-20-28-58)35-47-39-54(66(4,5)6)40-48(62(47)72)36-52-44-56(68(10,11)12)42-50(34-46(38-53)61(45)71)64(52)74-76(70,59-29-21-15-22-30-59)60-31-23-16-24-32-60/h13-32,37-44,71-72H,33-36H2,1-12H3
InChIKeyRAFQTAAJAABCIN-UHFFFAOYSA-N
XLogP14.71
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001082.41
LogP ≤ 514.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,11,17,23-tetratert-butyl-26,28-bis[[chloro(diphenyl)silyl]oxy]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-dodecaene-25,27-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetratert-butyl-26,28-bis[[chloro(diphenyl)silyl]oxy]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-dodecaene-25,27-diol?
The IUPAC name of 5,11,17,23-tetratert-butyl-26,28-bis[[chloro(diphenyl)silyl]oxy]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-dodecaene-25,27-diol (CID 5247429) is 5,11,17,23-tetratert-butyl-26,28-bis[[chloro(diphenyl)silyl]oxy]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-dodecaene-25,27-diol.
What is the SMILES notation for 5,11,17,23-tetratert-butyl-26,28-bis[[chloro(diphenyl)silyl]oxy]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-dodecaene-25,27-diol?
The canonical SMILES for 5,11,17,23-tetratert-butyl-26,28-bis[[chloro(diphenyl)silyl]oxy]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-dodecaene-25,27-diol is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O[Si](Cl)(c1ccccc1)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O[Si](Cl)(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of 5,11,17,23-tetratert-butyl-26,28-bis[[chloro(diphenyl)silyl]oxy]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-dodecaene-25,27-diol?
The InChIKey is RAFQTAAJAABCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H74Cl2O4Si2/c1-65(2,3)53-37-45-33-49-41-55(67(7,8)9)43-51(63(49)73-75(69,57-25-17-13-18-26-57)58-27-19-14-20-28-58)35-47-39-54(66(4,5)6)40-48(62(47)72)36-52-44-56(68(10,11)12)42-50(34-46(38-53)61(45)71)64(52)74-76(70,59-29-21-15-22-30-59)60-31-23-16-24-32-60/h13-32,37-44,71-72H,33-36H2,1-12H3.
What are the key properties of 5,11,17,23-tetratert-butyl-26,28-bis[[chloro(diphenyl)silyl]oxy]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-dodecaene-25,27-diol?
5,11,17,23-tetratert-butyl-26,28-bis[[chloro(diphenyl)silyl]oxy]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-dodecaene-25,27-diol has a molecular weight of 1082.41 g/mol, XLogP of 14.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetratert-butyl-26,28-bis[[chloro(diphenyl)silyl]oxy]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-dodecaene-25,27-diol is sourced from PubChem (CID 5247429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).