(4R,7R,8S,9E,11S,12S)-8-hydroxy-7-methoxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one

C41H76O7Si2 — CID 90440580

IUPAC(4R,7R,8S,9E,11S,12S)-8-hydroxy-7-methoxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one
SMILESCC[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](CC)(CC)CC)CC[C@@](C)(OC)[C@@H](O)/C=C/[C@@H]1C
InChIInChI=1S/C41H76O7Si2/c1-14-35(48-50(18-5,19-6)20-7)33(11)40-36(45-40)28-30(8)22-21-23-31(9)39-32(10)24-25-37(42)41(12,44-13)27-26-34(29-38(43)46-39)47-49(15-2,16-3)17-4/h21-25,30,32-37,39-40,42H,14-20,26-29H2,1-13H3/b22-21+,25-24+,31-23+/t30-,32+,33-,34-,35+,36-,37+,39-,40-,41-/m1/s1
InChIKeyGVWUGRUKMJZMAC-REKNJEMYSA-N
MW737.22 g/mol
LogP10.16
Rot. Bonds19

About (4R,7R,8S,9E,11S,12S)-8-hydroxy-7-methoxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one

(4R,7R,8S,9E,11S,12S)-8-hydroxy-7-methoxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one (PubChem CID 90440580) has the molecular formula C41H76O7Si2 and a molecular weight of 737.22 g/mol. Its IUPAC name is (4R,7R,8S,9E,11S,12S)-8-hydroxy-7-methoxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(4R,7R,8S,9E,11S,12S)-8-hydroxy-7-methoxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one
PubChem CID90440580
Molecular FormulaC41H76O7Si2
Molecular Weight737.22 g/mol
Exact Mass736.51
IUPAC Name(4R,7R,8S,9E,11S,12S)-8-hydroxy-7-methoxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one
SMILESCC[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](CC)(CC)CC)CC[C@@](C)(OC)[C@@H](O)/C=C/[C@@H]1C
InChIInChI=1S/C41H76O7Si2/c1-14-35(48-50(18-5,19-6)20-7)33(11)40-36(45-40)28-30(8)22-21-23-31(9)39-32(10)24-25-37(42)41(12,44-13)27-26-34(29-38(43)46-39)47-49(15-2,16-3)17-4/h21-25,30,32-37,39-40,42H,14-20,26-29H2,1-13H3/b22-21+,25-24+,31-23+/t30-,32+,33-,34-,35+,36-,37+,39-,40-,41-/m1/s1
InChIKeyGVWUGRUKMJZMAC-REKNJEMYSA-N
XLogP10.16
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.22
LogP ≤ 510.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,7R,8S,9E,11S,12S)-8-hydroxy-7-methoxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-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,7R,8S,9E,11S,12S)-8-hydroxy-7-methoxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one?
The IUPAC name of (4R,7R,8S,9E,11S,12S)-8-hydroxy-7-methoxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one (CID 90440580) is (4R,7R,8S,9E,11S,12S)-8-hydroxy-7-methoxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (4R,7R,8S,9E,11S,12S)-8-hydroxy-7-methoxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (4R,7R,8S,9E,11S,12S)-8-hydroxy-7-methoxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one is CC[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](CC)(CC)CC)CC[C@@](C)(OC)[C@@H](O)/C=C/[C@@H]1C.
What is the InChIKey of (4R,7R,8S,9E,11S,12S)-8-hydroxy-7-methoxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one?
The InChIKey is GVWUGRUKMJZMAC-REKNJEMYSA-N. The full InChI is InChI=1S/C41H76O7Si2/c1-14-35(48-50(18-5,19-6)20-7)33(11)40-36(45-40)28-30(8)22-21-23-31(9)39-32(10)24-25-37(42)41(12,44-13)27-26-34(29-38(43)46-39)47-49(15-2,16-3)17-4/h21-25,30,32-37,39-40,42H,14-20,26-29H2,1-13H3/b22-21+,25-24+,31-23+/t30-,32+,33-,34-,35+,36-,37+,39-,40-,41-/m1/s1.
What are the key properties of (4R,7R,8S,9E,11S,12S)-8-hydroxy-7-methoxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one?
(4R,7R,8S,9E,11S,12S)-8-hydroxy-7-methoxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one has a molecular weight of 737.22 g/mol, XLogP of 10.16, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,8S,9E,11S,12S)-8-hydroxy-7-methoxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 90440580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).