(2S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,18,21,23-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidopropanamide

C46H72N2O7Si — CID 59226782

IUPAC(2S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,18,21,23-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidopropanamide
SMILESCO[C@@H]1/C=C(C)/C=C/[C@@H](C)/C=C(\C)C(=O)O[C@H](/C(C)=C/C=C(\C)CNC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)NC=O)[C@@H](C)/C=C/C=C/[C@@H](OC)CC/C=C\C=C\C1
InChIInChI=1S/C46H72N2O7Si/c1-34-25-26-35(2)30-41(53-11)24-18-16-14-15-17-22-40(52-10)23-20-19-21-37(4)43(55-45(51)39(6)29-34)38(5)28-27-36(3)31-47-44(50)42(48-33-49)32-54-56(12,13)46(7,8)9/h14-16,18-21,23,25-30,33-34,37,40-43H,17,22,24,31-32H2,1-13H3,(H,47,50)(H,48,49)/b15-14-,18-16+,21-19+,23-20+,26-25+,35-30+,36-27+,38-28+,39-29+/t34-,37+,40+,41+,42+,43+/m1/s1
InChIKeyZFBFQBZQOLDZGB-VKMXSHQSSA-N
MW793.17 g/mol
LogP9.20
Rot. Bonds12

About (2S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,18,21,23-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidopropanamide

(2S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,18,21,23-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidopropanamide (PubChem CID 59226782) has the molecular formula C46H72N2O7Si and a molecular weight of 793.17 g/mol. Its IUPAC name is (2S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,18,21,23-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidopropanamide.

Molecular Properties

Compound Name(2S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,18,21,23-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidopropanamide
PubChem CID59226782
Molecular FormulaC46H72N2O7Si
Molecular Weight793.17 g/mol
Exact Mass792.51
IUPAC Name(2S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,18,21,23-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidopropanamide
SMILESCO[C@@H]1/C=C(C)/C=C/[C@@H](C)/C=C(\C)C(=O)O[C@H](/C(C)=C/C=C(\C)CNC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)NC=O)[C@@H](C)/C=C/C=C/[C@@H](OC)CC/C=C\C=C\C1
InChIInChI=1S/C46H72N2O7Si/c1-34-25-26-35(2)30-41(53-11)24-18-16-14-15-17-22-40(52-10)23-20-19-21-37(4)43(55-45(51)39(6)29-34)38(5)28-27-36(3)31-47-44(50)42(48-33-49)32-54-56(12,13)46(7,8)9/h14-16,18-21,23,25-30,33-34,37,40-43H,17,22,24,31-32H2,1-13H3,(H,47,50)(H,48,49)/b15-14-,18-16+,21-19+,23-20+,26-25+,35-30+,36-27+,38-28+,39-29+/t34-,37+,40+,41+,42+,43+/m1/s1
InChIKeyZFBFQBZQOLDZGB-VKMXSHQSSA-N
XLogP9.20
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.17
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,18,21,23-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidopropanamide 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 (2S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,18,21,23-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidopropanamide?
The IUPAC name of (2S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,18,21,23-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidopropanamide (CID 59226782) is (2S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,18,21,23-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidopropanamide.
What is the SMILES notation for (2S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,18,21,23-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidopropanamide?
The canonical SMILES for (2S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,18,21,23-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidopropanamide is CO[C@@H]1/C=C(C)/C=C/[C@@H](C)/C=C(\C)C(=O)O[C@H](/C(C)=C/C=C(\C)CNC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)NC=O)[C@@H](C)/C=C/C=C/[C@@H](OC)CC/C=C\C=C\C1.
What is the InChIKey of (2S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,18,21,23-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidopropanamide?
The InChIKey is ZFBFQBZQOLDZGB-VKMXSHQSSA-N. The full InChI is InChI=1S/C46H72N2O7Si/c1-34-25-26-35(2)30-41(53-11)24-18-16-14-15-17-22-40(52-10)23-20-19-21-37(4)43(55-45(51)39(6)29-34)38(5)28-27-36(3)31-47-44(50)42(48-33-49)32-54-56(12,13)46(7,8)9/h14-16,18-21,23,25-30,33-34,37,40-43H,17,22,24,31-32H2,1-13H3,(H,47,50)(H,48,49)/b15-14-,18-16+,21-19+,23-20+,26-25+,35-30+,36-27+,38-28+,39-29+/t34-,37+,40+,41+,42+,43+/m1/s1.
What are the key properties of (2S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,18,21,23-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidopropanamide?
(2S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,18,21,23-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidopropanamide has a molecular weight of 793.17 g/mol, XLogP of 9.20, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,18,21,23-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidopropanamide is sourced from PubChem (CID 59226782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).