(4R,7R,8S,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-8-hydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one

C35H57NO6Si — CID 163496049

IUPAC(4R,7R,8S,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-8-hydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
SMILESCCOC(C)O[C@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O[C@H](/C(C)=C/C=C/[C@@H](C)c2ccccn2)[C@@H](C)C=C[C@@H]1O
InChIInChI=1S/C35H57NO6Si/c1-12-39-28(5)41-35(9)22-21-29(42-43(10,11)34(6,7)8)24-32(38)40-33(27(4)19-20-31(35)37)26(3)17-15-16-25(2)30-18-13-14-23-36-30/h13-20,23,25,27-29,31,33,37H,12,21-22,24H2,1-11H3/b16-15+,20-19?,26-17+/t25-,27+,28?,29-,31+,33-,35-/m1/s1
InChIKeyCQUQCQKDEFJUCE-MMCIMQCLSA-N
MW615.93 g/mol
LogP7.88
Rot. Bonds10

About (4R,7R,8S,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-8-hydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one

(4R,7R,8S,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-8-hydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one (PubChem CID 163496049) has the molecular formula C35H57NO6Si and a molecular weight of 615.93 g/mol. Its IUPAC name is (4R,7R,8S,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-8-hydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(4R,7R,8S,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-8-hydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
PubChem CID163496049
Molecular FormulaC35H57NO6Si
Molecular Weight615.93 g/mol
Exact Mass615.40
IUPAC Name(4R,7R,8S,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-8-hydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
SMILESCCOC(C)O[C@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O[C@H](/C(C)=C/C=C/[C@@H](C)c2ccccn2)[C@@H](C)C=C[C@@H]1O
InChIInChI=1S/C35H57NO6Si/c1-12-39-28(5)41-35(9)22-21-29(42-43(10,11)34(6,7)8)24-32(38)40-33(27(4)19-20-31(35)37)26(3)17-15-16-25(2)30-18-13-14-23-36-30/h13-20,23,25,27-29,31,33,37H,12,21-22,24H2,1-11H3/b16-15+,20-19?,26-17+/t25-,27+,28?,29-,31+,33-,35-/m1/s1
InChIKeyCQUQCQKDEFJUCE-MMCIMQCLSA-N
XLogP7.88
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.93
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4R,7R,8S,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-8-hydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-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,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-8-hydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
The IUPAC name of (4R,7R,8S,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-8-hydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one (CID 163496049) is (4R,7R,8S,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-8-hydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (4R,7R,8S,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-8-hydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (4R,7R,8S,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-8-hydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one is CCOC(C)O[C@]1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O[C@H](/C(C)=C/C=C/[C@@H](C)c2ccccn2)[C@@H](C)C=C[C@@H]1O.
What is the InChIKey of (4R,7R,8S,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-8-hydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
The InChIKey is CQUQCQKDEFJUCE-MMCIMQCLSA-N. The full InChI is InChI=1S/C35H57NO6Si/c1-12-39-28(5)41-35(9)22-21-29(42-43(10,11)34(6,7)8)24-32(38)40-33(27(4)19-20-31(35)37)26(3)17-15-16-25(2)30-18-13-14-23-36-30/h13-20,23,25,27-29,31,33,37H,12,21-22,24H2,1-11H3/b16-15+,20-19?,26-17+/t25-,27+,28?,29-,31+,33-,35-/m1/s1.
What are the key properties of (4R,7R,8S,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-8-hydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
(4R,7R,8S,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-8-hydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one has a molecular weight of 615.93 g/mol, XLogP of 7.88, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,8S,11S,12S)-4-[tert-butyl(dimethyl)silyl]oxy-7-(1-ethoxyethoxy)-8-hydroxy-7,11-dimethyl-12-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 163496049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).