[(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

C30H50O9 — CID 52940868

IUPAC[(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
SMILESCC[C@H](O)[C@](C)(O)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)CC[C@@H]1C
InChIInChI=1S/C30H50O9/c1-8-24(33)30(7,36)28-23(38-28)16-18(2)10-9-11-19(3)27-20(4)12-13-25(37-21(5)31)29(6,35)15-14-22(32)17-26(34)39-27/h9-11,18,20,22-25,27-28,32-33,35-36H,8,12-17H2,1-7H3/b10-9+,19-11+/t18-,20+,22-,23-,24+,25+,27-,28+,29-,30+/m1/s1
InChIKeyGQCLFMWUJMNAJF-WCHPXACNSA-N
MW554.72 g/mol
LogP3.36
Rot. Bonds9

About [(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

[(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 (PubChem CID 52940868) has the molecular formula C30H50O9 and a molecular weight of 554.72 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID52940868
Molecular FormulaC30H50O9
Molecular Weight554.72 g/mol
Exact Mass554.35
IUPAC Name[(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
SMILESCC[C@H](O)[C@](C)(O)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)CC[C@@H]1C
InChIInChI=1S/C30H50O9/c1-8-24(33)30(7,36)28-23(38-28)16-18(2)10-9-11-19(3)27-20(4)12-13-25(37-21(5)31)29(6,35)15-14-22(32)17-26(34)39-27/h9-11,18,20,22-25,27-28,32-33,35-36H,8,12-17H2,1-7H3/b10-9+,19-11+/t18-,20+,22-,23-,24+,25+,27-,28+,29-,30+/m1/s1
InChIKeyGQCLFMWUJMNAJF-WCHPXACNSA-N
XLogP3.36
TPSA146.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.72
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H](O)[C@](C)(O)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)CC[C@@H]1C.
What is the InChIKey of [(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?
The InChIKey is GQCLFMWUJMNAJF-WCHPXACNSA-N. The full InChI is InChI=1S/C30H50O9/c1-8-24(33)30(7,36)28-23(38-28)16-18(2)10-9-11-19(3)27-20(4)12-13-25(37-21(5)31)29(6,35)15-14-22(32)17-26(34)39-27/h9-11,18,20,22-25,27-28,32-33,35-36H,8,12-17H2,1-7H3/b10-9+,19-11+/t18-,20+,22-,23-,24+,25+,27-,28+,29-,30+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 554.72 g/mol, XLogP of 3.36, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 52940868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).