[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,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;[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;(E,1S,2R)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-4-tributylstannylbut-3-en-1-ol

C74H127IO18Sn — CID 164983807

IUPAC[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,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;[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;(E,1S,2R)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-4-tributylstannylbut-3-en-1-ol
SMILESCC(=O)O[C@@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/I)OC(=O)C[C@H](O)CC[C@@]1(C)O.CCCC[Sn](/C=C/[C@@H](C)[C@H](O)[C@H]1O[C@@H]1[C@H](C)[C@H](CC)OC)(CCCC)CCCC.CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1[C@@H](O)[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/C31H50O9.C18H27IO6.C13H23O3.3C4H9.Sn/c1-9-24(37-8)21(5)29-30(40-29)27(35)18(2)11-10-12-19(3)28-20(4)13-14-25(38-22(6)32)31(7,36)16-15-23(33)17-26(34)39-28;1-11-5-6-15(24-13(3)20)18(4,23)8-7-14(21)9-16(22)25-17(11)12(2)10-19;1-6-8(3)11(14)13-12(16-13)9(4)10(7-2)15-5;3*1-3-4-2;/h10-14,18,20-21,23-25,27-30,33,35-36H,9,15-17H2,1-8H3;5-6,10-11,14-15,17,21,23H,7-9H2,1-4H3;1,6,8-14H,7H2,2-5H3;3*1,3-4H2,2H3;/b11-10+,14-13+,19-12+;6-5+,12-10+;;;;;/t18-,20+,21-,23-,24+,25-,27+,28-,29-,30-,31-;11-,14+,15+,17-,18+;8-,9-,10+,11+,12-,13-;;;;/m101..../s1
InChIKeyFWESFYJIJCMWME-GCSGPMODSA-N
MW1550.43 g/mol
LogP13.06
Rot. Bonds29

About [(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,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;[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;(E,1S,2R)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-4-tributylstannylbut-3-en-1-ol

[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,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;[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;(E,1S,2R)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-4-tributylstannylbut-3-en-1-ol (PubChem CID 164983807) has the molecular formula C74H127IO18Sn and a molecular weight of 1550.43 g/mol. Its IUPAC name is [(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,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;[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;(E,1S,2R)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-4-tributylstannylbut-3-en-1-ol.

Molecular Properties

Compound Name[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,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;[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;(E,1S,2R)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-4-tributylstannylbut-3-en-1-ol
PubChem CID164983807
Molecular FormulaC74H127IO18Sn
Molecular Weight1550.43 g/mol
Exact Mass1550.71
IUPAC Name[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,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;[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;(E,1S,2R)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-4-tributylstannylbut-3-en-1-ol
SMILESCC(=O)O[C@@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/I)OC(=O)C[C@H](O)CC[C@@]1(C)O.CCCC[Sn](/C=C/[C@@H](C)[C@H](O)[C@H]1O[C@@H]1[C@H](C)[C@H](CC)OC)(CCCC)CCCC.CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1[C@@H](O)[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/C31H50O9.C18H27IO6.C13H23O3.3C4H9.Sn/c1-9-24(37-8)21(5)29-30(40-29)27(35)18(2)11-10-12-19(3)28-20(4)13-14-25(38-22(6)32)31(7,36)16-15-23(33)17-26(34)39-28;1-11-5-6-15(24-13(3)20)18(4,23)8-7-14(21)9-16(22)25-17(11)12(2)10-19;1-6-8(3)11(14)13-12(16-13)9(4)10(7-2)15-5;3*1-3-4-2;/h10-14,18,20-21,23-25,27-30,33,35-36H,9,15-17H2,1-8H3;5-6,10-11,14-15,17,21,23H,7-9H2,1-4H3;1,6,8-14H,7H2,2-5H3;3*1,3-4H2,2H3;/b11-10+,14-13+,19-12+;6-5+,12-10+;;;;;/t18-,20+,21-,23-,24+,25-,27+,28-,29-,30-,31-;11-,14+,15+,17-,18+;8-,9-,10+,11+,12-,13-;;;;/m101..../s1
InChIKeyFWESFYJIJCMWME-GCSGPMODSA-N
XLogP13.06
TPSA270.10 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001550.43
LogP ≤ 513.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 [(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,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;[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;(E,1S,2R)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-4-tributylstannylbut-3-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,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;[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;(E,1S,2R)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-4-tributylstannylbut-3-en-1-ol?
The IUPAC name of [(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,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;[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;(E,1S,2R)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-4-tributylstannylbut-3-en-1-ol (CID 164983807) is [(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,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;[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;(E,1S,2R)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-4-tributylstannylbut-3-en-1-ol.
What is the SMILES notation for [(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,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;[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;(E,1S,2R)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-4-tributylstannylbut-3-en-1-ol?
The canonical SMILES for [(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,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;[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;(E,1S,2R)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-4-tributylstannylbut-3-en-1-ol is CC(=O)O[C@@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/I)OC(=O)C[C@H](O)CC[C@@]1(C)O.CCCC[Sn](/C=C/[C@@H](C)[C@H](O)[C@H]1O[C@@H]1[C@H](C)[C@H](CC)OC)(CCCC)CCCC.CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1[C@@H](O)[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,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,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;[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;(E,1S,2R)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-4-tributylstannylbut-3-en-1-ol?
The InChIKey is FWESFYJIJCMWME-GCSGPMODSA-N. The full InChI is InChI=1S/C31H50O9.C18H27IO6.C13H23O3.3C4H9.Sn/c1-9-24(37-8)21(5)29-30(40-29)27(35)18(2)11-10-12-19(3)28-20(4)13-14-25(38-22(6)32)31(7,36)16-15-23(33)17-26(34)39-28;1-11-5-6-15(24-13(3)20)18(4,23)8-7-14(21)9-16(22)25-17(11)12(2)10-19;1-6-8(3)11(14)13-12(16-13)9(4)10(7-2)15-5;3*1-3-4-2;/h10-14,18,20-21,23-25,27-30,33,35-36H,9,15-17H2,1-8H3;5-6,10-11,14-15,17,21,23H,7-9H2,1-4H3;1,6,8-14H,7H2,2-5H3;3*1,3-4H2,2H3;/b11-10+,14-13+,19-12+;6-5+,12-10+;;;;;/t18-,20+,21-,23-,24+,25-,27+,28-,29-,30-,31-;11-,14+,15+,17-,18+;8-,9-,10+,11+,12-,13-;;;;/m101..../s1.
What are the key properties of [(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,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;[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;(E,1S,2R)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-4-tributylstannylbut-3-en-1-ol?
[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,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;[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;(E,1S,2R)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-4-tributylstannylbut-3-en-1-ol has a molecular weight of 1550.43 g/mol, XLogP of 13.06, 29 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R,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;[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;(E,1S,2R)-1-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-2-methyl-4-tributylstannylbut-3-en-1-ol is sourced from PubChem (CID 164983807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).