(3R,4S,5S,7R,8R,9E,11S,15R,17R)-17-[(1S,2E,4S,5Z)-2,4-dimethyl-1-triethylsilyloxyhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-3-(2-trimethylsilylethoxymethoxy)-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone

C53H98O10Si3 — CID 11445998

About (3R,4S,5S,7R,8R,9E,11S,15R,17R)-17-[(1S,2E,4S,5Z)-2,4-dimethyl-1-triethylsilyloxyhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-3-(2-trimethylsilylethoxymethoxy)-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone

(3R,4S,5S,7R,8R,9E,11S,15R,17R)-17-[(1S,2E,4S,5Z)-2,4-dimethyl-1-triethylsilyloxyhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-3-(2-trimethylsilylethoxymethoxy)-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone (PubChem CID 11445998) has the molecular formula C53H98O10Si3 and a molecular weight of 979.61 g/mol. Its IUPAC name is (3R,4S,5S,7R,8R,9E,11S,15R,17R)-17-[(1S,2E,4S,5Z)-2,4-dimethyl-1-triethylsilyloxyhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-3-(2-trimethylsilylethoxymethoxy)-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone.

Molecular Properties

• Compound Name: (3R,4S,5S,7R,8R,9E,11S,15R,17R)-17-[(1S,2E,4S,5Z)-2,4-dimethyl-1-triethylsilyloxyhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-3-(2-trimethylsilylethoxymethoxy)-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone
• PubChem CID: 11445998
• Molecular Formula: C53H98O10Si3
• Molecular Weight: 979.61 g/mol
• Exact Mass: 978.65
• IUPAC Name: (3R,4S,5S,7R,8R,9E,11S,15R,17R)-17-[(1S,2E,4S,5Z)-2,4-dimethyl-1-triethylsilyloxyhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-3-(2-trimethylsilylethoxymethoxy)-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone
• SMILES: C/C=C\[C@H](C)/C=C(\C)[C@@H](O[Si](CC)(CC)CC)[C@H]1COC(=O)[C@H](OCOCC[Si](C)(C)C)[C@@H](OC)[C@H](C)C(=O)[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/[C@H](C)C(=O)CC[C@@H](C)C1=O
• InChI: InChI=1S/C53H98O10Si3/c1-22-26-38(11)31-41(14)50(62-65(23-2,24-3)25-4)45-33-60-53(57)52(61-34-59-29-30-64(19,20)21)51(58-18)44(17)48(56)43(16)49(63-66(35(5)6,36(7)8)37(9)10)42(15)32-40(13)46(54)28-27-39(12)47(45)55/h22,26,31-32,35-40,43-45,49-52H,23-25,27-30,33-34H2,1-21H3/b26-22-,41-31+,42-32+/t38-,39+,40-,43-,44+,45-,49-,50+,51-,52+/m0/s1
• InChIKey: MKQJLLNMYZSWLS-ZTUCVGOWSA-N
• XLogP: 12.96
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.61
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,7R,8R,9E,11S,15R,17R)-17-[(1S,2E,4S,5Z)-2,4-dimethyl-1-triethylsilyloxyhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-3-(2-trimethylsilylethoxymethoxy)-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone?

The IUPAC name of (3R,4S,5S,7R,8R,9E,11S,15R,17R)-17-[(1S,2E,4S,5Z)-2,4-dimethyl-1-triethylsilyloxyhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-3-(2-trimethylsilylethoxymethoxy)-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone (CID 11445998) is (3R,4S,5S,7R,8R,9E,11S,15R,17R)-17-[(1S,2E,4S,5Z)-2,4-dimethyl-1-triethylsilyloxyhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-3-(2-trimethylsilylethoxymethoxy)-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone.

What is the SMILES notation for (3R,4S,5S,7R,8R,9E,11S,15R,17R)-17-[(1S,2E,4S,5Z)-2,4-dimethyl-1-triethylsilyloxyhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-3-(2-trimethylsilylethoxymethoxy)-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone?

The canonical SMILES for (3R,4S,5S,7R,8R,9E,11S,15R,17R)-17-[(1S,2E,4S,5Z)-2,4-dimethyl-1-triethylsilyloxyhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-3-(2-trimethylsilylethoxymethoxy)-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone is C/C=C\[C@H](C)/C=C(\C)[C@@H](O[Si](CC)(CC)CC)[C@H]1COC(=O)[C@H](OCOCC[Si](C)(C)C)[C@@H](OC)[C@H](C)C(=O)[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/[C@H](C)C(=O)CC[C@@H](C)C1=O.

What is the InChIKey of (3R,4S,5S,7R,8R,9E,11S,15R,17R)-17-[(1S,2E,4S,5Z)-2,4-dimethyl-1-triethylsilyloxyhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-3-(2-trimethylsilylethoxymethoxy)-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone?

The InChIKey is MKQJLLNMYZSWLS-ZTUCVGOWSA-N. The full InChI is InChI=1S/C53H98O10Si3/c1-22-26-38(11)31-41(14)50(62-65(23-2,24-3)25-4)45-33-60-53(57)52(61-34-59-29-30-64(19,20)21)51(58-18)44(17)48(56)43(16)49(63-66(35(5)6,36(7)8)37(9)10)42(15)32-40(13)46(54)28-27-39(12)47(45)55/h22,26,31-32,35-40,43-45,49-52H,23-25,27-30,33-34H2,1-21H3/b26-22-,41-31+,42-32+/t38-,39+,40-,43-,44+,45-,49-,50+,51-,52+/m0/s1.

What are the key properties of (3R,4S,5S,7R,8R,9E,11S,15R,17R)-17-[(1S,2E,4S,5Z)-2,4-dimethyl-1-triethylsilyloxyhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-3-(2-trimethylsilylethoxymethoxy)-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone?

(3R,4S,5S,7R,8R,9E,11S,15R,17R)-17-[(1S,2E,4S,5Z)-2,4-dimethyl-1-triethylsilyloxyhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-3-(2-trimethylsilylethoxymethoxy)-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone has a molecular weight of 979.61 g/mol, XLogP of 12.96, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,7R,8R,9E,11S,15R,17R)-17-[(1S,2E,4S,5Z)-2,4-dimethyl-1-triethylsilyloxyhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-3-(2-trimethylsilylethoxymethoxy)-8-tri(propan-2-yl)silyloxy-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone is sourced from PubChem (CID 11445998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).