(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2R,3R,4S,7R,8S,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,8,10-trimethyl-5-oxoundecan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-triethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

C53H100O9Si3 — CID 10581773

IUPAC(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2R,3R,4S,7R,8S,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,8,10-trimethyl-5-oxoundecan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-triethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H](C)/C=C(C)/C=C(\OC)C(=O)O[C@H]([C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)[C@@H](OC)/C=C/C=C(\C)C[C@@H]1C
InChIInChI=1S/C53H100O9Si3/c1-25-65(26-2,27-3)62-48-38(8)31-36(6)29-28-30-45(57-19)50(59-51(56)46(58-20)33-37(7)32-39(48)9)42(12)49(61-64(23,24)53(16,17)18)41(11)44(55)34-43(54)40(10)47(35(4)5)60-63(21,22)52(13,14)15/h28-30,32-33,35,38-43,45,47-50,54H,25-27,31,34H2,1-24H3/b30-28+,36-29+,37-32+,46-33-/t38-,39+,40-,41+,42-,43+,45-,47+,48-,49-,50+/m0/s1
InChIKeyBCTBWWUIDKNOCW-SYYFGJQDSA-N
MW965.63 g/mol
LogP13.62
Rot. Bonds20

About (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2R,3R,4S,7R,8S,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,8,10-trimethyl-5-oxoundecan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-triethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2R,3R,4S,7R,8S,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,8,10-trimethyl-5-oxoundecan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-triethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (PubChem CID 10581773) has the molecular formula C53H100O9Si3 and a molecular weight of 965.63 g/mol. Its IUPAC name is (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2R,3R,4S,7R,8S,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,8,10-trimethyl-5-oxoundecan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-triethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

Molecular Properties

Compound Name(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2R,3R,4S,7R,8S,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,8,10-trimethyl-5-oxoundecan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-triethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
PubChem CID10581773
Molecular FormulaC53H100O9Si3
Molecular Weight965.63 g/mol
Exact Mass964.67
IUPAC Name(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2R,3R,4S,7R,8S,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,8,10-trimethyl-5-oxoundecan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-triethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H](C)/C=C(C)/C=C(\OC)C(=O)O[C@H]([C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)[C@@H](OC)/C=C/C=C(\C)C[C@@H]1C
InChIInChI=1S/C53H100O9Si3/c1-25-65(26-2,27-3)62-48-38(8)31-36(6)29-28-30-45(57-19)50(59-51(56)46(58-20)33-37(7)32-39(48)9)42(12)49(61-64(23,24)53(16,17)18)41(11)44(55)34-43(54)40(10)47(35(4)5)60-63(21,22)52(13,14)15/h28-30,32-33,35,38-43,45,47-50,54H,25-27,31,34H2,1-24H3/b30-28+,36-29+,37-32+,46-33-/t38-,39+,40-,41+,42-,43+,45-,47+,48-,49-,50+/m0/s1
InChIKeyBCTBWWUIDKNOCW-SYYFGJQDSA-N
XLogP13.62
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.63
LogP ≤ 513.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2R,3R,4S,7R,8S,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,8,10-trimethyl-5-oxoundecan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-triethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2R,3R,4S,7R,8S,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,8,10-trimethyl-5-oxoundecan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-triethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The IUPAC name of (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2R,3R,4S,7R,8S,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,8,10-trimethyl-5-oxoundecan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-triethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (CID 10581773) is (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2R,3R,4S,7R,8S,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,8,10-trimethyl-5-oxoundecan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-triethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.
What is the SMILES notation for (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2R,3R,4S,7R,8S,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,8,10-trimethyl-5-oxoundecan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-triethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The canonical SMILES for (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2R,3R,4S,7R,8S,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,8,10-trimethyl-5-oxoundecan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-triethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is CC[Si](CC)(CC)O[C@@H]1[C@H](C)/C=C(C)/C=C(\OC)C(=O)O[C@H]([C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)[C@@H](OC)/C=C/C=C(\C)C[C@@H]1C.
What is the InChIKey of (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2R,3R,4S,7R,8S,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,8,10-trimethyl-5-oxoundecan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-triethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The InChIKey is BCTBWWUIDKNOCW-SYYFGJQDSA-N. The full InChI is InChI=1S/C53H100O9Si3/c1-25-65(26-2,27-3)62-48-38(8)31-36(6)29-28-30-45(57-19)50(59-51(56)46(58-20)33-37(7)32-39(48)9)42(12)49(61-64(23,24)53(16,17)18)41(11)44(55)34-43(54)40(10)47(35(4)5)60-63(21,22)52(13,14)15/h28-30,32-33,35,38-43,45,47-50,54H,25-27,31,34H2,1-24H3/b30-28+,36-29+,37-32+,46-33-/t38-,39+,40-,41+,42-,43+,45-,47+,48-,49-,50+/m0/s1.
What are the key properties of (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2R,3R,4S,7R,8S,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,8,10-trimethyl-5-oxoundecan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-triethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2R,3R,4S,7R,8S,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,8,10-trimethyl-5-oxoundecan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-triethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one has a molecular weight of 965.63 g/mol, XLogP of 13.62, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2R,3R,4S,7R,8S,9R)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,8,10-trimethyl-5-oxoundecan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-triethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is sourced from PubChem (CID 10581773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).