[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,7S)-7-methoxy-7-[(2S,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

C32H52O9 — CID 164821959

IUPAC[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,7S)-7-methoxy-7-[(2S,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
SMILESCC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1[C@@H](OC)[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)/C=C/[C@@H]1C
InChIInChI=1S/C32H52O9/c1-10-25(37-8)22(5)30-31(41-30)29(38-9)20(3)13-11-12-19(2)28-21(4)14-15-26(39-23(6)33)32(7,36)17-16-24(34)18-27(35)40-28/h11-15,20-22,24-26,28-31,34,36H,10,16-18H2,1-9H3/b13-11+,15-14+,19-12+/t20-,21+,22-,24-,25+,26+,28-,29+,30-,31-,32-/m1/s1
InChIKeyHBFIQKOJYKWRNA-UEYNBQNKSA-N
MW580.76 g/mol
LogP4.30
Rot. Bonds11

About [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,7S)-7-methoxy-7-[(2S,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

[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,7S)-7-methoxy-7-[(2S,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 (PubChem CID 164821959) has the molecular formula C32H52O9 and a molecular weight of 580.76 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,7S)-7-methoxy-7-[(2S,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.

Molecular Properties

Compound Name[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,7S)-7-methoxy-7-[(2S,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
PubChem CID164821959
Molecular FormulaC32H52O9
Molecular Weight580.76 g/mol
Exact Mass580.36
IUPAC Name[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,7S)-7-methoxy-7-[(2S,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
SMILESCC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1[C@@H](OC)[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)/C=C/[C@@H]1C
InChIInChI=1S/C32H52O9/c1-10-25(37-8)22(5)30-31(41-30)29(38-9)20(3)13-11-12-19(2)28-21(4)14-15-26(39-23(6)33)32(7,36)17-16-24(34)18-27(35)40-28/h11-15,20-22,24-26,28-31,34,36H,10,16-18H2,1-9H3/b13-11+,15-14+,19-12+/t20-,21+,22-,24-,25+,26+,28-,29+,30-,31-,32-/m1/s1
InChIKeyHBFIQKOJYKWRNA-UEYNBQNKSA-N
XLogP4.30
TPSA124.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.76
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,7S)-7-methoxy-7-[(2S,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,7S)-7-methoxy-7-[(2S,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?
The IUPAC name of [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,7S)-7-methoxy-7-[(2S,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 164821959) is [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,7S)-7-methoxy-7-[(2S,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.
What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,7S)-7-methoxy-7-[(2S,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?
The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,7S)-7-methoxy-7-[(2S,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 is CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1[C@@H](OC)[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)/C=C/[C@@H]1C.
What is the InChIKey of [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,7S)-7-methoxy-7-[(2S,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?
The InChIKey is HBFIQKOJYKWRNA-UEYNBQNKSA-N. The full InChI is InChI=1S/C32H52O9/c1-10-25(37-8)22(5)30-31(41-30)29(38-9)20(3)13-11-12-19(2)28-21(4)14-15-26(39-23(6)33)32(7,36)17-16-24(34)18-27(35)40-28/h11-15,20-22,24-26,28-31,34,36H,10,16-18H2,1-9H3/b13-11+,15-14+,19-12+/t20-,21+,22-,24-,25+,26+,28-,29+,30-,31-,32-/m1/s1.
What are the key properties of [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,7S)-7-methoxy-7-[(2S,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?
[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,7S)-7-methoxy-7-[(2S,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 has a molecular weight of 580.76 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,7S)-7-methoxy-7-[(2S,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 is sourced from PubChem (CID 164821959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).