[(2S,3S,6R,7S,10R)-10-hydroxy-2-[(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-1-oxacyclododec-4-en-6-yl] acetate

C30H48O7 — CID 156582329

IUPAC[(2S,3S,6R,7S,10R)-10-hydroxy-2-[(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-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)C=CC=C(C)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)C(OC(C)=O)C=C[C@@H]1C
InChIInChI=1S/C30H48O7/c1-8-25(33)22(6)30-27(36-30)16-18(2)10-9-11-20(4)29-21(5)13-15-26(35-23(7)31)19(3)12-14-24(32)17-28(34)37-29/h9-11,13,15,18-19,21-22,24-27,29-30,32-33H,8,12,14,16-17H2,1-7H3/t18-,19+,21+,22-,24-,25+,26?,27-,29-,30-/m1/s1
InChIKeyXTBLSHURRVGTST-PSDGQEDSSA-N
MW520.71 g/mol
LogP4.91
Rot. Bonds9

About [(2S,3S,6R,7S,10R)-10-hydroxy-2-[(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-1-oxacyclododec-4-en-6-yl] acetate

[(2S,3S,6R,7S,10R)-10-hydroxy-2-[(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-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 156582329) has the molecular formula C30H48O7 and a molecular weight of 520.71 g/mol. Its IUPAC name is [(2S,3S,6R,7S,10R)-10-hydroxy-2-[(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-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,6R,7S,10R)-10-hydroxy-2-[(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-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID156582329
Molecular FormulaC30H48O7
Molecular Weight520.71 g/mol
Exact Mass520.34
IUPAC Name[(2S,3S,6R,7S,10R)-10-hydroxy-2-[(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-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)C=CC=C(C)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)C(OC(C)=O)C=C[C@@H]1C
InChIInChI=1S/C30H48O7/c1-8-25(33)22(6)30-27(36-30)16-18(2)10-9-11-20(4)29-21(5)13-15-26(35-23(7)31)19(3)12-14-24(32)17-28(34)37-29/h9-11,13,15,18-19,21-22,24-27,29-30,32-33H,8,12,14,16-17H2,1-7H3/t18-,19+,21+,22-,24-,25+,26?,27-,29-,30-/m1/s1
InChIKeyXTBLSHURRVGTST-PSDGQEDSSA-N
XLogP4.91
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.71
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3S,6R,7S,10R)-10-hydroxy-2-[(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-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6R,7S,10R)-10-hydroxy-2-[(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-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,6R,7S,10R)-10-hydroxy-2-[(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-1-oxacyclododec-4-en-6-yl] acetate (CID 156582329) is [(2S,3S,6R,7S,10R)-10-hydroxy-2-[(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-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,6R,7S,10R)-10-hydroxy-2-[(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-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,6R,7S,10R)-10-hydroxy-2-[(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-1-oxacyclododec-4-en-6-yl] acetate is CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)C=CC=C(C)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)C(OC(C)=O)C=C[C@@H]1C.
What is the InChIKey of [(2S,3S,6R,7S,10R)-10-hydroxy-2-[(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-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is XTBLSHURRVGTST-PSDGQEDSSA-N. The full InChI is InChI=1S/C30H48O7/c1-8-25(33)22(6)30-27(36-30)16-18(2)10-9-11-20(4)29-21(5)13-15-26(35-23(7)31)19(3)12-14-24(32)17-28(34)37-29/h9-11,13,15,18-19,21-22,24-27,29-30,32-33H,8,12,14,16-17H2,1-7H3/t18-,19+,21+,22-,24-,25+,26?,27-,29-,30-/m1/s1.
What are the key properties of [(2S,3S,6R,7S,10R)-10-hydroxy-2-[(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-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,6R,7S,10R)-10-hydroxy-2-[(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-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 520.71 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6R,7S,10R)-10-hydroxy-2-[(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-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 156582329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).