(4R,7S,9E,11S,12S)-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one

C34H60O5Si — CID 89268812

IUPAC(4R,7S,9E,11S,12S)-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one
SMILESCCC[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](CC)(CC)CC)CC[C@H](C)C/C=C/[C@@H]1C
InChIInChI=1S/C34H60O5Si/c1-10-16-26(6)33-30(37-33)24-34(9,36)22-15-19-28(8)32-27(7)18-14-17-25(5)20-21-29(23-31(35)38-32)39-40(11-2,12-3)13-4/h14-15,18-19,22,25-27,29-30,32-33,36H,10-13,16-17,20-21,23-24H2,1-9H3/b18-14+,22-15+,28-19+/t25-,26-,27+,29-,30-,32+,33-,34+/m1/s1
InChIKeyIFGNOKGZMXXXLQ-ZBOAHMSCSA-N
MW576.94 g/mol
LogP8.54
Rot. Bonds13

About (4R,7S,9E,11S,12S)-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one

(4R,7S,9E,11S,12S)-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one (PubChem CID 89268812) has the molecular formula C34H60O5Si and a molecular weight of 576.94 g/mol. Its IUPAC name is (4R,7S,9E,11S,12S)-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(4R,7S,9E,11S,12S)-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one
PubChem CID89268812
Molecular FormulaC34H60O5Si
Molecular Weight576.94 g/mol
Exact Mass576.42
IUPAC Name(4R,7S,9E,11S,12S)-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one
SMILESCCC[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](CC)(CC)CC)CC[C@H](C)C/C=C/[C@@H]1C
InChIInChI=1S/C34H60O5Si/c1-10-16-26(6)33-30(37-33)24-34(9,36)22-15-19-28(8)32-27(7)18-14-17-25(5)20-21-29(23-31(35)38-32)39-40(11-2,12-3)13-4/h14-15,18-19,22,25-27,29-30,32-33,36H,10-13,16-17,20-21,23-24H2,1-9H3/b18-14+,22-15+,28-19+/t25-,26-,27+,29-,30-,32+,33-,34+/m1/s1
InChIKeyIFGNOKGZMXXXLQ-ZBOAHMSCSA-N
XLogP8.54
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.94
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4R,7S,9E,11S,12S)-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,7S,9E,11S,12S)-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one?
The IUPAC name of (4R,7S,9E,11S,12S)-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one (CID 89268812) is (4R,7S,9E,11S,12S)-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (4R,7S,9E,11S,12S)-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (4R,7S,9E,11S,12S)-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one is CCC[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](CC)(CC)CC)CC[C@H](C)C/C=C/[C@@H]1C.
What is the InChIKey of (4R,7S,9E,11S,12S)-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one?
The InChIKey is IFGNOKGZMXXXLQ-ZBOAHMSCSA-N. The full InChI is InChI=1S/C34H60O5Si/c1-10-16-26(6)33-30(37-33)24-34(9,36)22-15-19-28(8)32-27(7)18-14-17-25(5)20-21-29(23-31(35)38-32)39-40(11-2,12-3)13-4/h14-15,18-19,22,25-27,29-30,32-33,36H,10-13,16-17,20-21,23-24H2,1-9H3/b18-14+,22-15+,28-19+/t25-,26-,27+,29-,30-,32+,33-,34+/m1/s1.
What are the key properties of (4R,7S,9E,11S,12S)-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one?
(4R,7S,9E,11S,12S)-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one has a molecular weight of 576.94 g/mol, XLogP of 8.54, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,9E,11S,12S)-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 89268812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).