(2R,3S,4S,6R,7R,8E,10S,13S,14R,16R,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-16-(hydroxymethyl)-3-methoxy-4,6,8,10,14,18,20-heptamethyl-5,11,15-trioxotricosa-8,18,21-trienoic acid

C50H94O11Si3 — CID 134969797

About (2R,3S,4S,6R,7R,8E,10S,13S,14R,16R,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-16-(hydroxymethyl)-3-methoxy-4,6,8,10,14,18,20-heptamethyl-5,11,15-trioxotricosa-8,18,21-trienoic acid

(2R,3S,4S,6R,7R,8E,10S,13S,14R,16R,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-16-(hydroxymethyl)-3-methoxy-4,6,8,10,14,18,20-heptamethyl-5,11,15-trioxotricosa-8,18,21-trienoic acid (PubChem CID 134969797) has the molecular formula C50H94O11Si3 and a molecular weight of 955.55 g/mol. Its IUPAC name is (2R,3S,4S,6R,7R,8E,10S,13S,14R,16R,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-16-(hydroxymethyl)-3-methoxy-4,6,8,10,14,18,20-heptamethyl-5,11,15-trioxotricosa-8,18,21-trienoic acid.

Molecular Properties

• Compound Name: (2R,3S,4S,6R,7R,8E,10S,13S,14R,16R,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-16-(hydroxymethyl)-3-methoxy-4,6,8,10,14,18,20-heptamethyl-5,11,15-trioxotricosa-8,18,21-trienoic acid
• PubChem CID: 134969797
• Molecular Formula: C50H94O11Si3
• Molecular Weight: 955.55 g/mol
• Exact Mass: 954.61
• IUPAC Name: (2R,3S,4S,6R,7R,8E,10S,13S,14R,16R,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-16-(hydroxymethyl)-3-methoxy-4,6,8,10,14,18,20-heptamethyl-5,11,15-trioxotricosa-8,18,21-trienoic acid
• SMILES: C/C=C\[C@H](C)/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)C(CO)C(=O)[C@H](C)[C@@H](O)CC(=O)[C@@H](C)/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)[C@@H](C)[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C50H94O11Si3/c1-25-26-31(2)27-33(4)44(60-63(21,22)49(12,13)14)38(30-51)42(55)35(6)40(53)29-39(52)32(3)28-34(5)43(59-62(19,20)48(9,10)11)36(7)41(54)37(8)45(58-18)46(47(56)57)61-64(23,24)50(15,16)17/h25-28,31-32,35-38,40,43-46,51,53H,29-30H2,1-24H3,(H,56,57)/b26-25-,33-27+,34-28+/t31-,32-,35+,36-,37+,38?,40-,43-,44+,45-,46+/m0/s1
• InChIKey: HSRMGLDLTVEVLB-PUFMYIHASA-N
• XLogP: 10.97
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.55
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,6R,7R,8E,10S,13S,14R,16R,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-16-(hydroxymethyl)-3-methoxy-4,6,8,10,14,18,20-heptamethyl-5,11,15-trioxotricosa-8,18,21-trienoic acid?

The IUPAC name of (2R,3S,4S,6R,7R,8E,10S,13S,14R,16R,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-16-(hydroxymethyl)-3-methoxy-4,6,8,10,14,18,20-heptamethyl-5,11,15-trioxotricosa-8,18,21-trienoic acid (CID 134969797) is (2R,3S,4S,6R,7R,8E,10S,13S,14R,16R,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-16-(hydroxymethyl)-3-methoxy-4,6,8,10,14,18,20-heptamethyl-5,11,15-trioxotricosa-8,18,21-trienoic acid.

What is the SMILES notation for (2R,3S,4S,6R,7R,8E,10S,13S,14R,16R,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-16-(hydroxymethyl)-3-methoxy-4,6,8,10,14,18,20-heptamethyl-5,11,15-trioxotricosa-8,18,21-trienoic acid?

The canonical SMILES for (2R,3S,4S,6R,7R,8E,10S,13S,14R,16R,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-16-(hydroxymethyl)-3-methoxy-4,6,8,10,14,18,20-heptamethyl-5,11,15-trioxotricosa-8,18,21-trienoic acid is C/C=C\[C@H](C)/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)C(CO)C(=O)[C@H](C)[C@@H](O)CC(=O)[C@@H](C)/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)[C@@H](C)[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)O.

What is the InChIKey of (2R,3S,4S,6R,7R,8E,10S,13S,14R,16R,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-16-(hydroxymethyl)-3-methoxy-4,6,8,10,14,18,20-heptamethyl-5,11,15-trioxotricosa-8,18,21-trienoic acid?

The InChIKey is HSRMGLDLTVEVLB-PUFMYIHASA-N. The full InChI is InChI=1S/C50H94O11Si3/c1-25-26-31(2)27-33(4)44(60-63(21,22)49(12,13)14)38(30-51)42(55)35(6)40(53)29-39(52)32(3)28-34(5)43(59-62(19,20)48(9,10)11)36(7)41(54)37(8)45(58-18)46(47(56)57)61-64(23,24)50(15,16)17/h25-28,31-32,35-38,40,43-46,51,53H,29-30H2,1-24H3,(H,56,57)/b26-25-,33-27+,34-28+/t31-,32-,35+,36-,37+,38?,40-,43-,44+,45-,46+/m0/s1.

What are the key properties of (2R,3S,4S,6R,7R,8E,10S,13S,14R,16R,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-16-(hydroxymethyl)-3-methoxy-4,6,8,10,14,18,20-heptamethyl-5,11,15-trioxotricosa-8,18,21-trienoic acid?

(2R,3S,4S,6R,7R,8E,10S,13S,14R,16R,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-16-(hydroxymethyl)-3-methoxy-4,6,8,10,14,18,20-heptamethyl-5,11,15-trioxotricosa-8,18,21-trienoic acid has a molecular weight of 955.55 g/mol, XLogP of 10.97, 26 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,6R,7R,8E,10S,13S,14R,16R,17S,18E,20S,21Z)-2,7,17-tris[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-16-(hydroxymethyl)-3-methoxy-4,6,8,10,14,18,20-heptamethyl-5,11,15-trioxotricosa-8,18,21-trienoic acid is sourced from PubChem (CID 134969797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).