(9Z)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one

C40H74O7Si2 — CID 22186023

IUPAC(9Z)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one
SMILESCCC(O[Si](C)(C)C(C)(C)C)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O[Si](C)(C)C(C)(C)C)CCC(C)(O)C(O)/C=C\C1C
InChIInChI=1S/C40H74O7Si2/c1-17-32(47-49(15,16)39(9,10)11)30(5)37-33(44-37)25-27(2)19-18-20-28(3)36-29(4)21-22-34(41)40(12,43)24-23-31(26-35(42)45-36)46-48(13,14)38(6,7)8/h18-22,27,29-34,36-37,41,43H,17,23-26H2,1-16H3/b19-18+,22-21-,28-20+
InChIKeyVACCBVRQLSQVER-OHKZGYOISA-N
MW723.20 g/mol
LogP9.51
Rot. Bonds12

About (9Z)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one

(9Z)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one (PubChem CID 22186023) has the molecular formula C40H74O7Si2 and a molecular weight of 723.20 g/mol. Its IUPAC name is (9Z)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(9Z)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one
PubChem CID22186023
Molecular FormulaC40H74O7Si2
Molecular Weight723.20 g/mol
Exact Mass722.50
IUPAC Name(9Z)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one
SMILESCCC(O[Si](C)(C)C(C)(C)C)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O[Si](C)(C)C(C)(C)C)CCC(C)(O)C(O)/C=C\C1C
InChIInChI=1S/C40H74O7Si2/c1-17-32(47-49(15,16)39(9,10)11)30(5)37-33(44-37)25-27(2)19-18-20-28(3)36-29(4)21-22-34(41)40(12,43)24-23-31(26-35(42)45-36)46-48(13,14)38(6,7)8/h18-22,27,29-34,36-37,41,43H,17,23-26H2,1-16H3/b19-18+,22-21-,28-20+
InChIKeyVACCBVRQLSQVER-OHKZGYOISA-N
XLogP9.51
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.20
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (9Z)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one 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
(4R,7R,8S,11S,12S)-4,7,8-trihydroxy-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,11-dimethyl-oxacyclododecan-2-one
CID 52941941
[(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

Frequently Asked Questions

What is the IUPAC name of (9Z)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The IUPAC name of (9Z)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one (CID 22186023) is (9Z)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (9Z)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (9Z)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one is CCC(O[Si](C)(C)C(C)(C)C)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O[Si](C)(C)C(C)(C)C)CCC(C)(O)C(O)/C=C\C1C.
What is the InChIKey of (9Z)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The InChIKey is VACCBVRQLSQVER-OHKZGYOISA-N. The full InChI is InChI=1S/C40H74O7Si2/c1-17-32(47-49(15,16)39(9,10)11)30(5)37-33(44-37)25-27(2)19-18-20-28(3)36-29(4)21-22-34(41)40(12,43)24-23-31(26-35(42)45-36)46-48(13,14)38(6,7)8/h18-22,27,29-34,36-37,41,43H,17,23-26H2,1-16H3/b19-18+,22-21-,28-20+.
What are the key properties of (9Z)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
(9Z)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one has a molecular weight of 723.20 g/mol, XLogP of 9.51, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-4-[tert-butyl(dimethyl)silyl]oxy-12-[(2E,4E)-7-[3-[3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 22186023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).