[(4R,7R,8S,9E,11S,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2,2-dichloroacetate

C32H46Cl4O9 — CID 16732672

IUPAC[(4R,7R,8S,9E,11S,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2,2-dichloroacetate
SMILESCC[C@H](OC(=O)C(Cl)Cl)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](OC(=O)C(Cl)Cl)CC[C@@](C)(O)[C@@H](O)/C=C/[C@@H]1C
InChIInChI=1S/C32H46Cl4O9/c1-7-22(44-31(40)29(35)36)20(5)27-23(43-27)15-17(2)9-8-10-18(3)26-19(4)11-12-24(37)32(6,41)14-13-21(16-25(38)45-26)42-30(39)28(33)34/h8-12,17,19-24,26-29,37,41H,7,13-16H2,1-6H3/b9-8+,12-11+,18-10+/t17-,19+,20-,21-,22+,23-,24+,26-,27-,32-/m1/s1
InChIKeyXXSWFOCFMQRQOL-JRHSUULQSA-N
MW716.52 g/mol
LogP6.16
Rot. Bonds12

About [(4R,7R,8S,9E,11S,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2,2-dichloroacetate

[(4R,7R,8S,9E,11S,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2,2-dichloroacetate (PubChem CID 16732672) has the molecular formula C32H46Cl4O9 and a molecular weight of 716.52 g/mol. Its IUPAC name is [(4R,7R,8S,9E,11S,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2,2-dichloroacetate.

Molecular Properties

Compound Name[(4R,7R,8S,9E,11S,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2,2-dichloroacetate
PubChem CID16732672
Molecular FormulaC32H46Cl4O9
Molecular Weight716.52 g/mol
Exact Mass714.19
IUPAC Name[(4R,7R,8S,9E,11S,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2,2-dichloroacetate
SMILESCC[C@H](OC(=O)C(Cl)Cl)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](OC(=O)C(Cl)Cl)CC[C@@](C)(O)[C@@H](O)/C=C/[C@@H]1C
InChIInChI=1S/C32H46Cl4O9/c1-7-22(44-31(40)29(35)36)20(5)27-23(43-27)15-17(2)9-8-10-18(3)26-19(4)11-12-24(37)32(6,41)14-13-21(16-25(38)45-26)42-30(39)28(33)34/h8-12,17,19-24,26-29,37,41H,7,13-16H2,1-6H3/b9-8+,12-11+,18-10+/t17-,19+,20-,21-,22+,23-,24+,26-,27-,32-/m1/s1
InChIKeyXXSWFOCFMQRQOL-JRHSUULQSA-N
XLogP6.16
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.52
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 [(4R,7R,8S,9E,11S,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2,2-dichloroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,7R,8S,9E,11S,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2,2-dichloroacetate?
The IUPAC name of [(4R,7R,8S,9E,11S,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2,2-dichloroacetate (CID 16732672) is [(4R,7R,8S,9E,11S,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2,2-dichloroacetate.
What is the SMILES notation for [(4R,7R,8S,9E,11S,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2,2-dichloroacetate?
The canonical SMILES for [(4R,7R,8S,9E,11S,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2,2-dichloroacetate is CC[C@H](OC(=O)C(Cl)Cl)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](OC(=O)C(Cl)Cl)CC[C@@](C)(O)[C@@H](O)/C=C/[C@@H]1C.
What is the InChIKey of [(4R,7R,8S,9E,11S,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2,2-dichloroacetate?
The InChIKey is XXSWFOCFMQRQOL-JRHSUULQSA-N. The full InChI is InChI=1S/C32H46Cl4O9/c1-7-22(44-31(40)29(35)36)20(5)27-23(43-27)15-17(2)9-8-10-18(3)26-19(4)11-12-24(37)32(6,41)14-13-21(16-25(38)45-26)42-30(39)28(33)34/h8-12,17,19-24,26-29,37,41H,7,13-16H2,1-6H3/b9-8+,12-11+,18-10+/t17-,19+,20-,21-,22+,23-,24+,26-,27-,32-/m1/s1.
What are the key properties of [(4R,7R,8S,9E,11S,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2,2-dichloroacetate?
[(4R,7R,8S,9E,11S,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2,2-dichloroacetate has a molecular weight of 716.52 g/mol, XLogP of 6.16, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,7R,8S,9E,11S,12S)-12-[(2E,4E,6S)-7-[(2R,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7,8-dihydroxy-7,11-dimethyl-2-oxo-1-oxacyclododec-9-en-4-yl] 2,2-dichloroacetate is sourced from PubChem (CID 16732672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).