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

C40H72O7Si2 — CID 10897874

IUPAC(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxohexan-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(C)=O)[C@@H](OC)/C=C/C=C(\C)C[C@@H]1C
InChIInChI=1S/C40H72O7Si2/c1-18-49(19-2,20-3)47-36-29(6)24-27(4)22-21-23-34(43-14)38(45-39(42)35(44-15)26-28(5)25-30(36)7)32(9)37(31(8)33(10)41)46-48(16,17)40(11,12)13/h21-23,25-26,29-32,34,36-38H,18-20,24H2,1-17H3/b23-21+,27-22+,28-25+,35-26-/t29-,30+,31+,32-,34-,36-,37-,38+/m0/s1
InChIKeyRJBGSJJZYIUQII-LYSGCJBXSA-N
MW721.18 g/mol
LogP10.21
Rot. Bonds13

About (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxohexan-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)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxohexan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-triethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (PubChem CID 10897874) has the molecular formula C40H72O7Si2 and a molecular weight of 721.18 g/mol. Its IUPAC name is (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxohexan-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)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxohexan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-triethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
PubChem CID10897874
Molecular FormulaC40H72O7Si2
Molecular Weight721.18 g/mol
Exact Mass720.48
IUPAC Name(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxohexan-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(C)=O)[C@@H](OC)/C=C/C=C(\C)C[C@@H]1C
InChIInChI=1S/C40H72O7Si2/c1-18-49(19-2,20-3)47-36-29(6)24-27(4)22-21-23-34(43-14)38(45-39(42)35(44-15)26-28(5)25-30(36)7)32(9)37(31(8)33(10)41)46-48(16,17)40(11,12)13/h21-23,25-26,29-32,34,36-38H,18-20,24H2,1-17H3/b23-21+,27-22+,28-25+,35-26-/t29-,30+,31+,32-,34-,36-,37-,38+/m0/s1
InChIKeyRJBGSJJZYIUQII-LYSGCJBXSA-N
XLogP10.21
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.18
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxohexan-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)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxohexan-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)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxohexan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-triethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (CID 10897874) is (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxohexan-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)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxohexan-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)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxohexan-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(C)=O)[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)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxohexan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-triethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The InChIKey is RJBGSJJZYIUQII-LYSGCJBXSA-N. The full InChI is InChI=1S/C40H72O7Si2/c1-18-49(19-2,20-3)47-36-29(6)24-27(4)22-21-23-34(43-14)38(45-39(42)35(44-15)26-28(5)25-30(36)7)32(9)37(31(8)33(10)41)46-48(16,17)40(11,12)13/h21-23,25-26,29-32,34,36-38H,18-20,24H2,1-17H3/b23-21+,27-22+,28-25+,35-26-/t29-,30+,31+,32-,34-,36-,37-,38+/m0/s1.
What are the key properties of (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2R,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxohexan-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)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxohexan-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 721.18 g/mol, XLogP of 10.21, 13 rotatable bonds, 0 hydrogen bond donors, and 7 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)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxohexan-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 10897874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).