1-[(2S,4R,7S,9R,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one

C47H77BrO11Si — CID 158804152

About 1-[(2S,4R,7S,9R,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one

1-[(2S,4R,7S,9R,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one (PubChem CID 158804152) has the molecular formula C47H77BrO11Si and a molecular weight of 926.11 g/mol. Its IUPAC name is 1-[(2S,4R,7S,9R,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(2S,4R,7S,9R,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one
• PubChem CID: 158804152
• Molecular Formula: C47H77BrO11Si
• Molecular Weight: 926.11 g/mol
• Exact Mass: 924.44
• IUPAC Name: 1-[(2S,4R,7S,9R,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one
• SMILES: C=C(Br)C[C@H](O)CC[C@@]12C[C@H]3O[C@H]4C(O1)[C@H]1O[C@@H](CC(=O)C[C@H]5C(C[C@H]6OC(CCCO)C[C@@H](C)C6=C)O[C@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H]5C)CC[C@@H]1O[C@H]4C3O2
• InChI: InChI=1S/C47H77BrO11Si/c1-26(25-52-60(9,10)46(6,7)8)18-37-30(5)35(39(55-37)23-38-29(4)27(2)19-33(53-38)12-11-17-49)22-32(51)21-34-13-14-36-41(54-34)45-44-43(56-36)42-40(57-44)24-47(58-42,59-45)16-15-31(50)20-28(3)48/h26-27,30-31,33-45,49-50H,3-4,11-25H2,1-2,5-10H3/t26-,27+,30+,31+,33?,34+,35+,36-,37+,38+,39?,40+,41-,42?,43-,44+,45?,47-/m0/s1
• InChIKey: KPTFYHHLUMNEAX-QEBVSDDGSA-N
• XLogP: 8.32
• TPSA: 131.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.11
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 1-[(2S,4R,7S,9R,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one?

The IUPAC name of 1-[(2S,4R,7S,9R,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one (CID 158804152) is 1-[(2S,4R,7S,9R,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one.

What is the SMILES notation for 1-[(2S,4R,7S,9R,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one?

The canonical SMILES for 1-[(2S,4R,7S,9R,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one is C=C(Br)C[C@H](O)CC[C@@]12C[C@H]3O[C@H]4C(O1)[C@H]1O[C@@H](CC(=O)C[C@H]5C(C[C@H]6OC(CCCO)C[C@@H](C)C6=C)O[C@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H]5C)CC[C@@H]1O[C@H]4C3O2.

What is the InChIKey of 1-[(2S,4R,7S,9R,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one?

The InChIKey is KPTFYHHLUMNEAX-QEBVSDDGSA-N. The full InChI is InChI=1S/C47H77BrO11Si/c1-26(25-52-60(9,10)46(6,7)8)18-37-30(5)35(39(55-37)23-38-29(4)27(2)19-33(53-38)12-11-17-49)22-32(51)21-34-13-14-36-41(54-34)45-44-43(56-36)42-40(57-44)24-47(58-42,59-45)16-15-31(50)20-28(3)48/h26-27,30-31,33-45,49-50H,3-4,11-25H2,1-2,5-10H3/t26-,27+,30+,31+,33?,34+,35+,36-,37+,38+,39?,40+,41-,42?,43-,44+,45?,47-/m0/s1.

What are the key properties of 1-[(2S,4R,7S,9R,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one?

1-[(2S,4R,7S,9R,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one has a molecular weight of 926.11 g/mol, XLogP of 8.32, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R,7S,9R,12S,14R,16R)-12-[(3R)-5-bromo-3-hydroxyhex-5-enyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(3R,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-2-[[(2R,4R)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyloxolan-3-yl]propan-2-one is sourced from PubChem (CID 158804152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).