(1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one

C58H108O11Si2 — CID 10724778

IUPAC(1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one
SMILESCO[C@H]([C@H](C)CCO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C(=O)CC[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C=C/C(C)=C/C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](OC)C[C@@H](OC)[C@@H]1C)O2
InChIInChI=1S/C58H108O11Si2/c1-37(2)71(38(3)4,39(5)6)66-33-32-42(9)56(65-20)43(10)50(59)30-28-41(8)55(61)46(13)57-45(12)53(64-19)36-52(63-18)44(11)51(62-17)35-48-25-23-24-47(67-48)34-49(69-70(21,22)58(14,15)16)29-26-40(7)27-31-54(60)68-57/h23-24,26-27,31,37-39,41-49,51-53,55-57,61H,25,28-30,32-36H2,1-22H3/b31-27+,40-26+/t41-,42+,43-,44+,45-,46-,47-,48-,49-,51-,52-,53+,55-,56+,57-/m0/s1
InChIKeyCTWWUMWMJSQQAF-AZLLKLIKSA-N
MW1037.66 g/mol
LogP13.25
Rot. Bonds22

About (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one

(1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one (PubChem CID 10724778) has the molecular formula C58H108O11Si2 and a molecular weight of 1037.66 g/mol. Its IUPAC name is (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one.

Molecular Properties

Compound Name(1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one
PubChem CID10724778
Molecular FormulaC58H108O11Si2
Molecular Weight1037.66 g/mol
Exact Mass1036.74
IUPAC Name(1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one
SMILESCO[C@H]([C@H](C)CCO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C(=O)CC[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C=C/C(C)=C/C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](OC)C[C@@H](OC)[C@@H]1C)O2
InChIInChI=1S/C58H108O11Si2/c1-37(2)71(38(3)4,39(5)6)66-33-32-42(9)56(65-20)43(10)50(59)30-28-41(8)55(61)46(13)57-45(12)53(64-19)36-52(63-18)44(11)51(62-17)35-48-25-23-24-47(67-48)34-49(69-70(21,22)58(14,15)16)29-26-40(7)27-31-54(60)68-57/h23-24,26-27,31,37-39,41-49,51-53,55-57,61H,25,28-30,32-36H2,1-22H3/b31-27+,40-26+/t41-,42+,43-,44+,45-,46-,47-,48-,49-,51-,52-,53+,55-,56+,57-/m0/s1
InChIKeyCTWWUMWMJSQQAF-AZLLKLIKSA-N
XLogP13.25
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.66
LogP ≤ 513.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one?
The IUPAC name of (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one (CID 10724778) is (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one.
What is the SMILES notation for (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one?
The canonical SMILES for (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one is CO[C@H]([C@H](C)CCO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C(=O)CC[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C=C/C(C)=C/C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](OC)C[C@@H](OC)[C@@H]1C)O2.
What is the InChIKey of (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one?
The InChIKey is CTWWUMWMJSQQAF-AZLLKLIKSA-N. The full InChI is InChI=1S/C58H108O11Si2/c1-37(2)71(38(3)4,39(5)6)66-33-32-42(9)56(65-20)43(10)50(59)30-28-41(8)55(61)46(13)57-45(12)53(64-19)36-52(63-18)44(11)51(62-17)35-48-25-23-24-47(67-48)34-49(69-70(21,22)58(14,15)16)29-26-40(7)27-31-54(60)68-57/h23-24,26-27,31,37-39,41-49,51-53,55-57,61H,25,28-30,32-36H2,1-22H3/b31-27+,40-26+/t41-,42+,43-,44+,45-,46-,47-,48-,49-,51-,52-,53+,55-,56+,57-/m0/s1.
What are the key properties of (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one?
(1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one has a molecular weight of 1037.66 g/mol, XLogP of 13.25, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-[tert-butyl(dimethyl)silyl]oxy-11-[(2S,3S,4S,8R,9R,10R)-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxo-12-tri(propan-2-yl)silyloxydodecan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one is sourced from PubChem (CID 10724778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).