3,9,15,21,27-pentatert-butyl-32-methyl-32-phenyl-31,33-dioxa-32-silaheptacyclo[27.5.1.17,11.113,17.119,23.05,34.025,30]octatriaconta-1,3,5(34),7,9,11(38),13,15,17(37),19(36),20,22,25(30),26,28-pentadecaene-36,37,38-triol

C62H76O5Si — CID 12981371

IUPAC3,9,15,21,27-pentatert-butyl-32-methyl-32-phenyl-31,33-dioxa-32-silaheptacyclo[27.5.1.17,11.113,17.119,23.05,34.025,30]octatriaconta-1,3,5(34),7,9,11(38),13,15,17(37),19(36),20,22,25(30),26,28-pentadecaene-36,37,38-triol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc3c1O[Si](C)(c1ccccc1)Oc1c(cc(C(C)(C)C)cc1C3)Cc1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C62H76O5Si/c1-58(2,3)47-27-37-22-39-29-48(59(4,5)6)31-41(54(39)64)24-43-33-50(61(10,11)12)35-45-26-46-36-51(62(13,14)15)34-44(57(46)67-68(16,66-56(43)45)52-20-18-17-19-21-52)25-42-32-49(60(7,8)9)30-40(55(42)65)23-38(28-47)53(37)63/h17-21,27-36,63-65H,22-26H2,1-16H3
InChIKeySXXFSWXHXAHIFC-UHFFFAOYSA-N
MW929.37 g/mol
LogP14.31
Rot. Bonds1

About 3,9,15,21,27-pentatert-butyl-32-methyl-32-phenyl-31,33-dioxa-32-silaheptacyclo[27.5.1.17,11.113,17.119,23.05,34.025,30]octatriaconta-1,3,5(34),7,9,11(38),13,15,17(37),19(36),20,22,25(30),26,28-pentadecaene-36,37,38-triol

3,9,15,21,27-pentatert-butyl-32-methyl-32-phenyl-31,33-dioxa-32-silaheptacyclo[27.5.1.17,11.113,17.119,23.05,34.025,30]octatriaconta-1,3,5(34),7,9,11(38),13,15,17(37),19(36),20,22,25(30),26,28-pentadecaene-36,37,38-triol (PubChem CID 12981371) has the molecular formula C62H76O5Si and a molecular weight of 929.37 g/mol. Its IUPAC name is 3,9,15,21,27-pentatert-butyl-32-methyl-32-phenyl-31,33-dioxa-32-silaheptacyclo[27.5.1.17,11.113,17.119,23.05,34.025,30]octatriaconta-1,3,5(34),7,9,11(38),13,15,17(37),19(36),20,22,25(30),26,28-pentadecaene-36,37,38-triol.

Molecular Properties

Compound Name3,9,15,21,27-pentatert-butyl-32-methyl-32-phenyl-31,33-dioxa-32-silaheptacyclo[27.5.1.17,11.113,17.119,23.05,34.025,30]octatriaconta-1,3,5(34),7,9,11(38),13,15,17(37),19(36),20,22,25(30),26,28-pentadecaene-36,37,38-triol
PubChem CID12981371
Molecular FormulaC62H76O5Si
Molecular Weight929.37 g/mol
Exact Mass928.55
IUPAC Name3,9,15,21,27-pentatert-butyl-32-methyl-32-phenyl-31,33-dioxa-32-silaheptacyclo[27.5.1.17,11.113,17.119,23.05,34.025,30]octatriaconta-1,3,5(34),7,9,11(38),13,15,17(37),19(36),20,22,25(30),26,28-pentadecaene-36,37,38-triol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc3c1O[Si](C)(c1ccccc1)Oc1c(cc(C(C)(C)C)cc1C3)Cc1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C62H76O5Si/c1-58(2,3)47-27-37-22-39-29-48(59(4,5)6)31-41(54(39)64)24-43-33-50(61(10,11)12)35-45-26-46-36-51(62(13,14)15)34-44(57(46)67-68(16,66-56(43)45)52-20-18-17-19-21-52)25-42-32-49(60(7,8)9)30-40(55(42)65)23-38(28-47)53(37)63/h17-21,27-36,63-65H,22-26H2,1-16H3
InChIKeySXXFSWXHXAHIFC-UHFFFAOYSA-N
XLogP14.31
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.37
LogP ≤ 514.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,9,15,21,27-pentatert-butyl-32-methyl-32-phenyl-31,33-dioxa-32-silaheptacyclo[27.5.1.17,11.113,17.119,23.05,34.025,30]octatriaconta-1,3,5(34),7,9,11(38),13,15,17(37),19(36),20,22,25(30),26,28-pentadecaene-36,37,38-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,9,15,21,27-pentatert-butyl-32-methyl-32-phenyl-31,33-dioxa-32-silaheptacyclo[27.5.1.17,11.113,17.119,23.05,34.025,30]octatriaconta-1,3,5(34),7,9,11(38),13,15,17(37),19(36),20,22,25(30),26,28-pentadecaene-36,37,38-triol?
The IUPAC name of 3,9,15,21,27-pentatert-butyl-32-methyl-32-phenyl-31,33-dioxa-32-silaheptacyclo[27.5.1.17,11.113,17.119,23.05,34.025,30]octatriaconta-1,3,5(34),7,9,11(38),13,15,17(37),19(36),20,22,25(30),26,28-pentadecaene-36,37,38-triol (CID 12981371) is 3,9,15,21,27-pentatert-butyl-32-methyl-32-phenyl-31,33-dioxa-32-silaheptacyclo[27.5.1.17,11.113,17.119,23.05,34.025,30]octatriaconta-1,3,5(34),7,9,11(38),13,15,17(37),19(36),20,22,25(30),26,28-pentadecaene-36,37,38-triol.
What is the SMILES notation for 3,9,15,21,27-pentatert-butyl-32-methyl-32-phenyl-31,33-dioxa-32-silaheptacyclo[27.5.1.17,11.113,17.119,23.05,34.025,30]octatriaconta-1,3,5(34),7,9,11(38),13,15,17(37),19(36),20,22,25(30),26,28-pentadecaene-36,37,38-triol?
The canonical SMILES for 3,9,15,21,27-pentatert-butyl-32-methyl-32-phenyl-31,33-dioxa-32-silaheptacyclo[27.5.1.17,11.113,17.119,23.05,34.025,30]octatriaconta-1,3,5(34),7,9,11(38),13,15,17(37),19(36),20,22,25(30),26,28-pentadecaene-36,37,38-triol is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc3c1O[Si](C)(c1ccccc1)Oc1c(cc(C(C)(C)C)cc1C3)Cc1cc(C(C)(C)C)cc(c1O)C2.
What is the InChIKey of 3,9,15,21,27-pentatert-butyl-32-methyl-32-phenyl-31,33-dioxa-32-silaheptacyclo[27.5.1.17,11.113,17.119,23.05,34.025,30]octatriaconta-1,3,5(34),7,9,11(38),13,15,17(37),19(36),20,22,25(30),26,28-pentadecaene-36,37,38-triol?
The InChIKey is SXXFSWXHXAHIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H76O5Si/c1-58(2,3)47-27-37-22-39-29-48(59(4,5)6)31-41(54(39)64)24-43-33-50(61(10,11)12)35-45-26-46-36-51(62(13,14)15)34-44(57(46)67-68(16,66-56(43)45)52-20-18-17-19-21-52)25-42-32-49(60(7,8)9)30-40(55(42)65)23-38(28-47)53(37)63/h17-21,27-36,63-65H,22-26H2,1-16H3.
What are the key properties of 3,9,15,21,27-pentatert-butyl-32-methyl-32-phenyl-31,33-dioxa-32-silaheptacyclo[27.5.1.17,11.113,17.119,23.05,34.025,30]octatriaconta-1,3,5(34),7,9,11(38),13,15,17(37),19(36),20,22,25(30),26,28-pentadecaene-36,37,38-triol?
3,9,15,21,27-pentatert-butyl-32-methyl-32-phenyl-31,33-dioxa-32-silaheptacyclo[27.5.1.17,11.113,17.119,23.05,34.025,30]octatriaconta-1,3,5(34),7,9,11(38),13,15,17(37),19(36),20,22,25(30),26,28-pentadecaene-36,37,38-triol has a molecular weight of 929.37 g/mol, XLogP of 14.31, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,15,21,27-pentatert-butyl-32-methyl-32-phenyl-31,33-dioxa-32-silaheptacyclo[27.5.1.17,11.113,17.119,23.05,34.025,30]octatriaconta-1,3,5(34),7,9,11(38),13,15,17(37),19(36),20,22,25(30),26,28-pentadecaene-36,37,38-triol is sourced from PubChem (CID 12981371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).