(3S,6S,7R,8S,12E,15S,16E)-1,3,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-7-hydroxy-4,4,8,12,16-pentamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one

C47H89NO5Si3 — CID 70292708

IUPAC(3S,6S,7R,8S,12E,15S,16E)-1,3,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-7-hydroxy-4,4,8,12,16-pentamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one
SMILESCC[C@H](C(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)CCC/C(C)=C/C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/c1ccccn1
InChIInChI=1S/C47H89NO5Si3/c1-22-39(43(50)47(14,15)41(53-56(20,21)46(11,12)13)31-33-51-54(16,17)44(5,6)7)42(49)36(3)27-25-26-35(2)29-30-40(52-55(18,19)45(8,9)10)37(4)34-38-28-23-24-32-48-38/h23-24,28-29,32,34,36,39-42,49H,22,25-27,30-31,33H2,1-21H3/b35-29+,37-34+/t36-,39-,40-,41-,42+/m0/s1
InChIKeyBEECUNOTDFKEOW-OPCUHFQJSA-N
MW832.49 g/mol
LogP13.80
Rot. Bonds22

About (3S,6S,7R,8S,12E,15S,16E)-1,3,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-7-hydroxy-4,4,8,12,16-pentamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one

(3S,6S,7R,8S,12E,15S,16E)-1,3,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-7-hydroxy-4,4,8,12,16-pentamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one (PubChem CID 70292708) has the molecular formula C47H89NO5Si3 and a molecular weight of 832.49 g/mol. Its IUPAC name is (3S,6S,7R,8S,12E,15S,16E)-1,3,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-7-hydroxy-4,4,8,12,16-pentamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one.

Molecular Properties

Compound Name(3S,6S,7R,8S,12E,15S,16E)-1,3,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-7-hydroxy-4,4,8,12,16-pentamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one
PubChem CID70292708
Molecular FormulaC47H89NO5Si3
Molecular Weight832.49 g/mol
Exact Mass831.60
IUPAC Name(3S,6S,7R,8S,12E,15S,16E)-1,3,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-7-hydroxy-4,4,8,12,16-pentamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one
SMILESCC[C@H](C(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)CCC/C(C)=C/C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/c1ccccn1
InChIInChI=1S/C47H89NO5Si3/c1-22-39(43(50)47(14,15)41(53-56(20,21)46(11,12)13)31-33-51-54(16,17)44(5,6)7)42(49)36(3)27-25-26-35(2)29-30-40(52-55(18,19)45(8,9)10)37(4)34-38-28-23-24-32-48-38/h23-24,28-29,32,34,36,39-42,49H,22,25-27,30-31,33H2,1-21H3/b35-29+,37-34+/t36-,39-,40-,41-,42+/m0/s1
InChIKeyBEECUNOTDFKEOW-OPCUHFQJSA-N
XLogP13.80
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.49
LogP ≤ 513.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,8S,12E,15S,16E)-1,3,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-7-hydroxy-4,4,8,12,16-pentamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one?
The IUPAC name of (3S,6S,7R,8S,12E,15S,16E)-1,3,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-7-hydroxy-4,4,8,12,16-pentamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one (CID 70292708) is (3S,6S,7R,8S,12E,15S,16E)-1,3,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-7-hydroxy-4,4,8,12,16-pentamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one.
What is the SMILES notation for (3S,6S,7R,8S,12E,15S,16E)-1,3,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-7-hydroxy-4,4,8,12,16-pentamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one?
The canonical SMILES for (3S,6S,7R,8S,12E,15S,16E)-1,3,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-7-hydroxy-4,4,8,12,16-pentamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one is CC[C@H](C(=O)C(C)(C)[C@H](CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)CCC/C(C)=C/C[C@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/c1ccccn1.
What is the InChIKey of (3S,6S,7R,8S,12E,15S,16E)-1,3,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-7-hydroxy-4,4,8,12,16-pentamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one?
The InChIKey is BEECUNOTDFKEOW-OPCUHFQJSA-N. The full InChI is InChI=1S/C47H89NO5Si3/c1-22-39(43(50)47(14,15)41(53-56(20,21)46(11,12)13)31-33-51-54(16,17)44(5,6)7)42(49)36(3)27-25-26-35(2)29-30-40(52-55(18,19)45(8,9)10)37(4)34-38-28-23-24-32-48-38/h23-24,28-29,32,34,36,39-42,49H,22,25-27,30-31,33H2,1-21H3/b35-29+,37-34+/t36-,39-,40-,41-,42+/m0/s1.
What are the key properties of (3S,6S,7R,8S,12E,15S,16E)-1,3,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-7-hydroxy-4,4,8,12,16-pentamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one?
(3S,6S,7R,8S,12E,15S,16E)-1,3,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-7-hydroxy-4,4,8,12,16-pentamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one has a molecular weight of 832.49 g/mol, XLogP of 13.80, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,8S,12E,15S,16E)-1,3,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-7-hydroxy-4,4,8,12,16-pentamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one is sourced from PubChem (CID 70292708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).