[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C42H78O10Si2 — CID 59516403

IUPAC[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1O[C@H]1C[C@H](C)C(O)C(O)/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C42H78O10Si2/c1-18-33(52-54(16,17)41(10,11)12)29(5)39-34(49-39)24-27(3)37(46)32(44)23-28(4)38-26(2)19-20-35(48-30(6)43)42(13,47)22-21-31(25-36(45)50-38)51-53(14,15)40(7,8)9/h19-20,23,26-27,29,31-35,37-39,44,46-47H,18,21-22,24-25H2,1-17H3/b20-19+,28-23+/t26-,27-,29+,31+,32?,33-,34-,35-,37?,38-,39+,42+/m0/s1
InChIKeyKLFZRQATZWYPGU-FYLALDALSA-N
MW799.25 g/mol
LogP8.25
Rot. Bonds14

About [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 59516403) has the molecular formula C42H78O10Si2 and a molecular weight of 799.25 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID59516403
Molecular FormulaC42H78O10Si2
Molecular Weight799.25 g/mol
Exact Mass798.51
IUPAC Name[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1O[C@H]1C[C@H](C)C(O)C(O)/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C
InChIInChI=1S/C42H78O10Si2/c1-18-33(52-54(16,17)41(10,11)12)29(5)39-34(49-39)24-27(3)37(46)32(44)23-28(4)38-26(2)19-20-35(48-30(6)43)42(13,47)22-21-31(25-36(45)50-38)51-53(14,15)40(7,8)9/h19-20,23,26-27,29,31-35,37-39,44,46-47H,18,21-22,24-25H2,1-17H3/b20-19+,28-23+/t26-,27-,29+,31+,32?,33-,34-,35-,37?,38-,39+,42+/m0/s1
InChIKeyKLFZRQATZWYPGU-FYLALDALSA-N
XLogP8.25
TPSA144.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.25
LogP ≤ 58.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Related Compounds

[(2S,3S,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-oxacyclododec-6-yl] acetate
CID 52944386
(4R,7R,8S,9E,11S,12S)-8-(Acetyloxy)-4,7-dihydroxy-12-((1E,3E,5S)-6-((2R,3R)-3-((1R,2S)-2-hydroxy-1-methylbutyl)-2-oxiranyl)-1,5-dimethyl-1,3-hexadien-1-yl)-7,11-dimethyloxacyclododec-9-en-2-one
CID 16202130
A6Fdp4xds3
CID 44186357
[(2S,3S,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-oxacyclododec-6-yl] acetate
CID 52946850
Pladienolide D
CID 10007797
Pladienolide B
CID 9807215
(3R,6R,7S,8E,10S,11S,12E,14E,16R,18R,19R,20R,21S)-7-acetoxy-3,6,16,21-tetrahydroxy-6,10,12,16,20-pentamethyl-18,19-epoxytricosa-8,12,14-triene-11-olide
CID 16202131
[(2S,3S,6S,7R,10R)-2-[(2E,4E,6S)-7-[(2R,3S)-3-[(2S,3S)-2,3-dihydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-oxacyclododec-6-yl] acetate
CID 52940868
[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,7R)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 71492018
[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S,7R)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 71494526
[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 71494672
[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6S,7S)-7-hydroxy-7-[(1S,2R)-2-[(2S,3S)-3-methoxypentan-2-yl]cyclopropyl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
CID 73350772

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 59516403) is [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]1O[C@H]1C[C@H](C)C(O)C(O)/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C.
What is the InChIKey of [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is KLFZRQATZWYPGU-FYLALDALSA-N. The full InChI is InChI=1S/C42H78O10Si2/c1-18-33(52-54(16,17)41(10,11)12)29(5)39-34(49-39)24-27(3)37(46)32(44)23-28(4)38-26(2)19-20-35(48-30(6)43)42(13,47)22-21-31(25-36(45)50-38)51-53(14,15)40(7,8)9/h19-20,23,26-27,29,31-35,37-39,44,46-47H,18,21-22,24-25H2,1-17H3/b20-19+,28-23+/t26-,27-,29+,31+,32?,33-,34-,35-,37?,38-,39+,42+/m0/s1.
What are the key properties of [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 799.25 g/mol, XLogP of 8.25, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S,7R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-[(E,6S)-7-[(2S,3R)-3-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-4,5-dihydroxy-6-methylhept-2-en-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 59516403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).