(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-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidopropanamide

C47H74N2O7Si — CID 11975002

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-3,12,18,21,23-pentamethyl-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=C\C1
InChIInChI=1S/C47H74N2O7Si/c1-34-19-17-23-41(53-11)22-16-15-21-38(5)44(56-46(52)40(7)29-35(2)25-26-36(3)30-42(54-12)24-18-20-34)39(6)28-27-37(4)31-48-45(51)43(49-33-50)32-55-57(13,14)47(8,9)10/h15-16,18-22,25-30,33,35,38,41-44H,17,23-24,31-32H2,1-14H3,(H,48,51)(H,49,50)/b20-18+,21-15+,22-16+,26-25+,34-19-,36-30+,37-27+,39-28+,40-29+/t35-,38+,41-,42+,43+,44+/m1/s1
InChIKeyMLSSXHWRDQEBEO-AVWPFUPDSA-N
MW807.20 g/mol
LogP9.59
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-3,12,18,21,23-pentamethyl-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-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidopropanamide (PubChem CID 11975002) has the molecular formula C47H74N2O7Si and a molecular weight of 807.20 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-3,12,18,21,23-pentamethyl-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-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidopropanamide
PubChem CID11975002
Molecular FormulaC47H74N2O7Si
Molecular Weight807.20 g/mol
Exact Mass806.53
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-3,12,18,21,23-pentamethyl-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=C\C1
InChIInChI=1S/C47H74N2O7Si/c1-34-19-17-23-41(53-11)22-16-15-21-38(5)44(56-46(52)40(7)29-35(2)25-26-36(3)30-42(54-12)24-18-20-34)39(6)28-27-37(4)31-48-45(51)43(49-33-50)32-55-57(13,14)47(8,9)10/h15-16,18-22,25-30,33,35,38,41-44H,17,23-24,31-32H2,1-14H3,(H,48,51)(H,49,50)/b20-18+,21-15+,22-16+,26-25+,34-19-,36-30+,37-27+,39-28+,40-29+/t35-,38+,41-,42+,43+,44+/m1/s1
InChIKeyMLSSXHWRDQEBEO-AVWPFUPDSA-N
XLogP9.59
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.20
LogP ≤ 59.59
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-3,12,18,21,23-pentamethyl-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-3,12,18,21,23-pentamethyl-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-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidopropanamide (CID 11975002) 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-3,12,18,21,23-pentamethyl-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-3,12,18,21,23-pentamethyl-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-3,12,18,21,23-pentamethyl-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=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-3,12,18,21,23-pentamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamidopropanamide?
The InChIKey is MLSSXHWRDQEBEO-AVWPFUPDSA-N. The full InChI is InChI=1S/C47H74N2O7Si/c1-34-19-17-23-41(53-11)22-16-15-21-38(5)44(56-46(52)40(7)29-35(2)25-26-36(3)30-42(54-12)24-18-20-34)39(6)28-27-37(4)31-48-45(51)43(49-33-50)32-55-57(13,14)47(8,9)10/h15-16,18-22,25-30,33,35,38,41-44H,17,23-24,31-32H2,1-14H3,(H,48,51)(H,49,50)/b20-18+,21-15+,22-16+,26-25+,34-19-,36-30+,37-27+,39-28+,40-29+/t35-,38+,41-,42+,43+,44+/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-3,12,18,21,23-pentamethyl-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-3,12,18,21,23-pentamethyl-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 807.20 g/mol, XLogP of 9.59, 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-3,12,18,21,23-pentamethyl-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 11975002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).