(1S,2E,4E,8R,9S,10E,12E,15R,16S,20S)-8-[(2R,3R,4S,7R,8S,9R)-7-[(2R,3R,4S,5R,6S)-6-(bromomethyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodooxan-2-yl]oxy-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethyl-5-oxodecan-2-yl]-9-methoxy-1,3,13-trimethyl-16-pentyl-20-triethylsilyloxy-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one

C74H140BrIO13Si5 — CID 11480380

IUPAC(1S,2E,4E,8R,9S,10E,12E,15R,16S,20S)-8-[(2R,3R,4S,7R,8S,9R)-7-[(2R,3R,4S,5R,6S)-6-(bromomethyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodooxan-2-yl]oxy-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethyl-5-oxodecan-2-yl]-9-methoxy-1,3,13-trimethyl-16-pentyl-20-triethylsilyloxy-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one
SMILESCCCCC[C@@H]1OCO[C@@]2(C)/C=C(C)/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)C[C@@H](O[C@@H]3O[C@H](CBr)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3I)[C@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](OC)/C=C/C=C(\C)C[C@H]1[C@@H]2O[Si](CC)(CC)CC
InChIInChI=1S/C74H140BrIO13Si5/c1-33-37-38-41-58-56-45-50(5)40-39-42-59(79-24)65(84-62(78)44-43-51(6)47-74(23,81-49-80-58)68(56)89-94(34-2,35-3)36-4)54(9)64(86-91(27,28)71(14,15)16)53(8)57(77)46-60(52(7)55(10)85-90(25,26)70(11,12)13)82-69-63(76)67(88-93(31,32)73(20,21)22)66(61(48-75)83-69)87-92(29,30)72(17,18)19/h39-40,42-44,47,52-56,58-61,63-69H,33-38,41,45-46,48-49H2,1-32H3/b42-39+,44-43+,50-40+,51-47+/t52-,53-,54+,55-,56-,58+,59+,60-,61-,63-,64+,65-,66-,67-,68+,69-,74+/m1/s1
InChIKeyKYHCSFBXWAFLBO-IPEDVMORSA-N
MW1585.16 g/mol
LogP20.80
Rot. Bonds29

About (1S,2E,4E,8R,9S,10E,12E,15R,16S,20S)-8-[(2R,3R,4S,7R,8S,9R)-7-[(2R,3R,4S,5R,6S)-6-(bromomethyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodooxan-2-yl]oxy-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethyl-5-oxodecan-2-yl]-9-methoxy-1,3,13-trimethyl-16-pentyl-20-triethylsilyloxy-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one

(1S,2E,4E,8R,9S,10E,12E,15R,16S,20S)-8-[(2R,3R,4S,7R,8S,9R)-7-[(2R,3R,4S,5R,6S)-6-(bromomethyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodooxan-2-yl]oxy-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethyl-5-oxodecan-2-yl]-9-methoxy-1,3,13-trimethyl-16-pentyl-20-triethylsilyloxy-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one (PubChem CID 11480380) has the molecular formula C74H140BrIO13Si5 and a molecular weight of 1585.16 g/mol. Its IUPAC name is (1S,2E,4E,8R,9S,10E,12E,15R,16S,20S)-8-[(2R,3R,4S,7R,8S,9R)-7-[(2R,3R,4S,5R,6S)-6-(bromomethyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodooxan-2-yl]oxy-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethyl-5-oxodecan-2-yl]-9-methoxy-1,3,13-trimethyl-16-pentyl-20-triethylsilyloxy-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one.

Molecular Properties

Compound Name(1S,2E,4E,8R,9S,10E,12E,15R,16S,20S)-8-[(2R,3R,4S,7R,8S,9R)-7-[(2R,3R,4S,5R,6S)-6-(bromomethyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodooxan-2-yl]oxy-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethyl-5-oxodecan-2-yl]-9-methoxy-1,3,13-trimethyl-16-pentyl-20-triethylsilyloxy-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one
PubChem CID11480380
Molecular FormulaC74H140BrIO13Si5
Molecular Weight1585.16 g/mol
Exact Mass1582.74
IUPAC Name(1S,2E,4E,8R,9S,10E,12E,15R,16S,20S)-8-[(2R,3R,4S,7R,8S,9R)-7-[(2R,3R,4S,5R,6S)-6-(bromomethyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodooxan-2-yl]oxy-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethyl-5-oxodecan-2-yl]-9-methoxy-1,3,13-trimethyl-16-pentyl-20-triethylsilyloxy-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one
SMILESCCCCC[C@@H]1OCO[C@@]2(C)/C=C(C)/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)C[C@@H](O[C@@H]3O[C@H](CBr)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3I)[C@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](OC)/C=C/C=C(\C)C[C@H]1[C@@H]2O[Si](CC)(CC)CC
InChIInChI=1S/C74H140BrIO13Si5/c1-33-37-38-41-58-56-45-50(5)40-39-42-59(79-24)65(84-62(78)44-43-51(6)47-74(23,81-49-80-58)68(56)89-94(34-2,35-3)36-4)54(9)64(86-91(27,28)71(14,15)16)53(8)57(77)46-60(52(7)55(10)85-90(25,26)70(11,12)13)82-69-63(76)67(88-93(31,32)73(20,21)22)66(61(48-75)83-69)87-92(29,30)72(17,18)19/h39-40,42-44,47,52-56,58-61,63-69H,33-38,41,45-46,48-49H2,1-32H3/b42-39+,44-43+,50-40+,51-47+/t52-,53-,54+,55-,56-,58+,59+,60-,61-,63-,64+,65-,66-,67-,68+,69-,74+/m1/s1
InChIKeyKYHCSFBXWAFLBO-IPEDVMORSA-N
XLogP20.80
TPSA135.67 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001585.16
LogP ≤ 520.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (1S,2E,4E,8R,9S,10E,12E,15R,16S,20S)-8-[(2R,3R,4S,7R,8S,9R)-7-[(2R,3R,4S,5R,6S)-6-(bromomethyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodooxan-2-yl]oxy-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethyl-5-oxodecan-2-yl]-9-methoxy-1,3,13-trimethyl-16-pentyl-20-triethylsilyloxy-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,4E,8R,9S,10E,12E,15R,16S,20S)-8-[(2R,3R,4S,7R,8S,9R)-7-[(2R,3R,4S,5R,6S)-6-(bromomethyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodooxan-2-yl]oxy-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethyl-5-oxodecan-2-yl]-9-methoxy-1,3,13-trimethyl-16-pentyl-20-triethylsilyloxy-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one?
The IUPAC name of (1S,2E,4E,8R,9S,10E,12E,15R,16S,20S)-8-[(2R,3R,4S,7R,8S,9R)-7-[(2R,3R,4S,5R,6S)-6-(bromomethyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodooxan-2-yl]oxy-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethyl-5-oxodecan-2-yl]-9-methoxy-1,3,13-trimethyl-16-pentyl-20-triethylsilyloxy-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one (CID 11480380) is (1S,2E,4E,8R,9S,10E,12E,15R,16S,20S)-8-[(2R,3R,4S,7R,8S,9R)-7-[(2R,3R,4S,5R,6S)-6-(bromomethyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodooxan-2-yl]oxy-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethyl-5-oxodecan-2-yl]-9-methoxy-1,3,13-trimethyl-16-pentyl-20-triethylsilyloxy-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one.
What is the SMILES notation for (1S,2E,4E,8R,9S,10E,12E,15R,16S,20S)-8-[(2R,3R,4S,7R,8S,9R)-7-[(2R,3R,4S,5R,6S)-6-(bromomethyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodooxan-2-yl]oxy-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethyl-5-oxodecan-2-yl]-9-methoxy-1,3,13-trimethyl-16-pentyl-20-triethylsilyloxy-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one?
The canonical SMILES for (1S,2E,4E,8R,9S,10E,12E,15R,16S,20S)-8-[(2R,3R,4S,7R,8S,9R)-7-[(2R,3R,4S,5R,6S)-6-(bromomethyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodooxan-2-yl]oxy-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethyl-5-oxodecan-2-yl]-9-methoxy-1,3,13-trimethyl-16-pentyl-20-triethylsilyloxy-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one is CCCCC[C@@H]1OCO[C@@]2(C)/C=C(C)/C=C/C(=O)O[C@H]([C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)C[C@@H](O[C@@H]3O[C@H](CBr)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3I)[C@H](C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](OC)/C=C/C=C(\C)C[C@H]1[C@@H]2O[Si](CC)(CC)CC.
What is the InChIKey of (1S,2E,4E,8R,9S,10E,12E,15R,16S,20S)-8-[(2R,3R,4S,7R,8S,9R)-7-[(2R,3R,4S,5R,6S)-6-(bromomethyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodooxan-2-yl]oxy-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethyl-5-oxodecan-2-yl]-9-methoxy-1,3,13-trimethyl-16-pentyl-20-triethylsilyloxy-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one?
The InChIKey is KYHCSFBXWAFLBO-IPEDVMORSA-N. The full InChI is InChI=1S/C74H140BrIO13Si5/c1-33-37-38-41-58-56-45-50(5)40-39-42-59(79-24)65(84-62(78)44-43-51(6)47-74(23,81-49-80-58)68(56)89-94(34-2,35-3)36-4)54(9)64(86-91(27,28)71(14,15)16)53(8)57(77)46-60(52(7)55(10)85-90(25,26)70(11,12)13)82-69-63(76)67(88-93(31,32)73(20,21)22)66(61(48-75)83-69)87-92(29,30)72(17,18)19/h39-40,42-44,47,52-56,58-61,63-69H,33-38,41,45-46,48-49H2,1-32H3/b42-39+,44-43+,50-40+,51-47+/t52-,53-,54+,55-,56-,58+,59+,60-,61-,63-,64+,65-,66-,67-,68+,69-,74+/m1/s1.
What are the key properties of (1S,2E,4E,8R,9S,10E,12E,15R,16S,20S)-8-[(2R,3R,4S,7R,8S,9R)-7-[(2R,3R,4S,5R,6S)-6-(bromomethyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodooxan-2-yl]oxy-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethyl-5-oxodecan-2-yl]-9-methoxy-1,3,13-trimethyl-16-pentyl-20-triethylsilyloxy-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one?
(1S,2E,4E,8R,9S,10E,12E,15R,16S,20S)-8-[(2R,3R,4S,7R,8S,9R)-7-[(2R,3R,4S,5R,6S)-6-(bromomethyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodooxan-2-yl]oxy-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethyl-5-oxodecan-2-yl]-9-methoxy-1,3,13-trimethyl-16-pentyl-20-triethylsilyloxy-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one has a molecular weight of 1585.16 g/mol, XLogP of 20.80, 29 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4E,8R,9S,10E,12E,15R,16S,20S)-8-[(2R,3R,4S,7R,8S,9R)-7-[(2R,3R,4S,5R,6S)-6-(bromomethyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-iodooxan-2-yl]oxy-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethyl-5-oxodecan-2-yl]-9-methoxy-1,3,13-trimethyl-16-pentyl-20-triethylsilyloxy-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one is sourced from PubChem (CID 11480380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).