(1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-7-[(2S,3S,4R,5E,7E)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-3,6-dimethylnona-5,7-dienyl]-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one

C55H104O9Si3 — CID 134830910

IUPAC(1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-7-[(2S,3S,4R,5E,7E)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-3,6-dimethylnona-5,7-dienyl]-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one
SMILESCO[C@@H]1C/C=C/C=C\C[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H]2C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)O[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](/C=C(C)/C=C/CO)O[Si](C)(C)C(C)(C)C)CCC1
InChIInChI=1S/C55H104O9Si3/c1-39(30-29-35-56)36-46(62-65(18,19)52(6,7)8)41(3)47(63-66(20,21)53(9,10)11)37-45-34-28-33-44(58-17)32-27-25-24-26-31-40(2)50-43(5)51(61-55(15,16)60-50)42(4)48(38-49(57)59-45)64-67(22,23)54(12,13)14/h24-27,29-30,36,40-48,50-51,56H,28,31-35,37-38H2,1-23H3/b26-24-,27-25+,30-29+,39-36+/t40-,41+,42+,43-,44+,45+,46+,47-,48+,50+,51-/m0/s1
InChIKeyFZYQBLVMTVNBTR-VKSKXEFESA-N
MW993.69 g/mol
LogP14.50
Rot. Bonds14

About (1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-7-[(2S,3S,4R,5E,7E)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-3,6-dimethylnona-5,7-dienyl]-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one

(1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-7-[(2S,3S,4R,5E,7E)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-3,6-dimethylnona-5,7-dienyl]-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one (PubChem CID 134830910) has the molecular formula C55H104O9Si3 and a molecular weight of 993.69 g/mol. Its IUPAC name is (1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-7-[(2S,3S,4R,5E,7E)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-3,6-dimethylnona-5,7-dienyl]-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one.

Molecular Properties

Compound Name(1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-7-[(2S,3S,4R,5E,7E)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-3,6-dimethylnona-5,7-dienyl]-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one
PubChem CID134830910
Molecular FormulaC55H104O9Si3
Molecular Weight993.69 g/mol
Exact Mass992.70
IUPAC Name(1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-7-[(2S,3S,4R,5E,7E)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-3,6-dimethylnona-5,7-dienyl]-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one
SMILESCO[C@@H]1C/C=C/C=C\C[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H]2C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)O[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](/C=C(C)/C=C/CO)O[Si](C)(C)C(C)(C)C)CCC1
InChIInChI=1S/C55H104O9Si3/c1-39(30-29-35-56)36-46(62-65(18,19)52(6,7)8)41(3)47(63-66(20,21)53(9,10)11)37-45-34-28-33-44(58-17)32-27-25-24-26-31-40(2)50-43(5)51(61-55(15,16)60-50)42(4)48(38-49(57)59-45)64-67(22,23)54(12,13)14/h24-27,29-30,36,40-48,50-51,56H,28,31-35,37-38H2,1-23H3/b26-24-,27-25+,30-29+,39-36+/t40-,41+,42+,43-,44+,45+,46+,47-,48+,50+,51-/m0/s1
InChIKeyFZYQBLVMTVNBTR-VKSKXEFESA-N
XLogP14.50
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.69
LogP ≤ 514.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-7-[(2S,3S,4R,5E,7E)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-3,6-dimethylnona-5,7-dienyl]-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-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 (1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-7-[(2S,3S,4R,5E,7E)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-3,6-dimethylnona-5,7-dienyl]-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one?
The IUPAC name of (1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-7-[(2S,3S,4R,5E,7E)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-3,6-dimethylnona-5,7-dienyl]-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one (CID 134830910) is (1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-7-[(2S,3S,4R,5E,7E)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-3,6-dimethylnona-5,7-dienyl]-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one.
What is the SMILES notation for (1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-7-[(2S,3S,4R,5E,7E)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-3,6-dimethylnona-5,7-dienyl]-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one?
The canonical SMILES for (1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-7-[(2S,3S,4R,5E,7E)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-3,6-dimethylnona-5,7-dienyl]-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one is CO[C@@H]1C/C=C/C=C\C[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H]2C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)O[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](/C=C(C)/C=C/CO)O[Si](C)(C)C(C)(C)C)CCC1.
What is the InChIKey of (1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-7-[(2S,3S,4R,5E,7E)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-3,6-dimethylnona-5,7-dienyl]-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one?
The InChIKey is FZYQBLVMTVNBTR-VKSKXEFESA-N. The full InChI is InChI=1S/C55H104O9Si3/c1-39(30-29-35-56)36-46(62-65(18,19)52(6,7)8)41(3)47(63-66(20,21)53(9,10)11)37-45-34-28-33-44(58-17)32-27-25-24-26-31-40(2)50-43(5)51(61-55(15,16)60-50)42(4)48(38-49(57)59-45)64-67(22,23)54(12,13)14/h24-27,29-30,36,40-48,50-51,56H,28,31-35,37-38H2,1-23H3/b26-24-,27-25+,30-29+,39-36+/t40-,41+,42+,43-,44+,45+,46+,47-,48+,50+,51-/m0/s1.
What are the key properties of (1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-7-[(2S,3S,4R,5E,7E)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-3,6-dimethylnona-5,7-dienyl]-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one?
(1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-7-[(2S,3S,4R,5E,7E)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-3,6-dimethylnona-5,7-dienyl]-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one has a molecular weight of 993.69 g/mol, XLogP of 14.50, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-7-[(2S,3S,4R,5E,7E)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-3,6-dimethylnona-5,7-dienyl]-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one is sourced from PubChem (CID 134830910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).