(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-12'-[(2R,4S,5S,6S)-5-[(2R,4R,5S,6R)-5-[(2,5-difluorophenyl)methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one

C56H79F2NO13 — CID 10191660

IUPAC(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-12'-[(2R,4S,5S,6S)-5-[(2R,4R,5S,6R)-5-[(2,5-difluorophenyl)methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
SMILESCC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@@H]4C[C@@H](OC)[C@@H](N(C)Cc5cc(F)ccc5F)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIInChI=1S/C56H79F2NO13/c1-12-30(2)51-33(5)20-21-55(72-51)27-41-24-40(71-55)18-16-32(4)50(31(3)14-13-15-38-29-65-53-49(60)34(6)22-42(54(61)68-41)56(38,53)62)69-47-26-45(64-11)52(36(8)67-47)70-46-25-44(63-10)48(35(7)66-46)59(9)28-37-23-39(57)17-19-43(37)58/h13-17,19-23,30-31,33,35-36,40-42,44-53,60,62H,12,18,24-29H2,1-11H3/b14-13+,32-16+,38-15+/t30-,31-,33-,35+,36-,40+,41-,42-,44+,45-,46+,47-,48-,49+,50-,51+,52-,53+,55+,56+/m0/s1
InChIKeyBZIUTDIQCPZJGD-WPXYNGTESA-N
MW1012.24 g/mol
LogP7.80
Rot. Bonds11

About (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-12'-[(2R,4S,5S,6S)-5-[(2R,4R,5S,6R)-5-[(2,5-difluorophenyl)methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one

(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-12'-[(2R,4S,5S,6S)-5-[(2R,4R,5S,6R)-5-[(2,5-difluorophenyl)methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one (PubChem CID 10191660) has the molecular formula C56H79F2NO13 and a molecular weight of 1012.24 g/mol. Its IUPAC name is (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-12'-[(2R,4S,5S,6S)-5-[(2R,4R,5S,6R)-5-[(2,5-difluorophenyl)methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one.

Molecular Properties

Compound Name(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-12'-[(2R,4S,5S,6S)-5-[(2R,4R,5S,6R)-5-[(2,5-difluorophenyl)methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
PubChem CID10191660
Molecular FormulaC56H79F2NO13
Molecular Weight1012.24 g/mol
Exact Mass1011.55
IUPAC Name(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-12'-[(2R,4S,5S,6S)-5-[(2R,4R,5S,6R)-5-[(2,5-difluorophenyl)methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
SMILESCC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@@H]4C[C@@H](OC)[C@@H](N(C)Cc5cc(F)ccc5F)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIInChI=1S/C56H79F2NO13/c1-12-30(2)51-33(5)20-21-55(72-51)27-41-24-40(71-55)18-16-32(4)50(31(3)14-13-15-38-29-65-53-49(60)34(6)22-42(54(61)68-41)56(38,53)62)69-47-26-45(64-11)52(36(8)67-47)70-46-25-44(63-10)48(35(7)66-46)59(9)28-37-23-39(57)17-19-43(37)58/h13-17,19-23,30-31,33,35-36,40-42,44-53,60,62H,12,18,24-29H2,1-11H3/b14-13+,32-16+,38-15+/t30-,31-,33-,35+,36-,40+,41-,42-,44+,45-,46+,47-,48-,49+,50-,51+,52-,53+,55+,56+/m0/s1
InChIKeyBZIUTDIQCPZJGD-WPXYNGTESA-N
XLogP7.80
TPSA153.07 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.24
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-12'-[(2R,4S,5S,6S)-5-[(2R,4R,5S,6R)-5-[(2,5-difluorophenyl)methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-12'-[(2R,4S,5S,6S)-5-[(2R,4R,5S,6R)-5-[(2,5-difluorophenyl)methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one?
The IUPAC name of (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-12'-[(2R,4S,5S,6S)-5-[(2R,4R,5S,6R)-5-[(2,5-difluorophenyl)methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one (CID 10191660) is (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-12'-[(2R,4S,5S,6S)-5-[(2R,4R,5S,6R)-5-[(2,5-difluorophenyl)methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one.
What is the SMILES notation for (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-12'-[(2R,4S,5S,6S)-5-[(2R,4R,5S,6R)-5-[(2,5-difluorophenyl)methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one?
The canonical SMILES for (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-12'-[(2R,4S,5S,6S)-5-[(2R,4R,5S,6R)-5-[(2,5-difluorophenyl)methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one is CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@@H]4C[C@@H](OC)[C@@H](N(C)Cc5cc(F)ccc5F)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.
What is the InChIKey of (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-12'-[(2R,4S,5S,6S)-5-[(2R,4R,5S,6R)-5-[(2,5-difluorophenyl)methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one?
The InChIKey is BZIUTDIQCPZJGD-WPXYNGTESA-N. The full InChI is InChI=1S/C56H79F2NO13/c1-12-30(2)51-33(5)20-21-55(72-51)27-41-24-40(71-55)18-16-32(4)50(31(3)14-13-15-38-29-65-53-49(60)34(6)22-42(54(61)68-41)56(38,53)62)69-47-26-45(64-11)52(36(8)67-47)70-46-25-44(63-10)48(35(7)66-46)59(9)28-37-23-39(57)17-19-43(37)58/h13-17,19-23,30-31,33,35-36,40-42,44-53,60,62H,12,18,24-29H2,1-11H3/b14-13+,32-16+,38-15+/t30-,31-,33-,35+,36-,40+,41-,42-,44+,45-,46+,47-,48-,49+,50-,51+,52-,53+,55+,56+/m0/s1.
What are the key properties of (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-12'-[(2R,4S,5S,6S)-5-[(2R,4R,5S,6R)-5-[(2,5-difluorophenyl)methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one?
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-12'-[(2R,4S,5S,6S)-5-[(2R,4R,5S,6R)-5-[(2,5-difluorophenyl)methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one has a molecular weight of 1012.24 g/mol, XLogP of 7.80, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-12'-[(2R,4S,5S,6S)-5-[(2R,4R,5S,6R)-5-[(2,5-difluorophenyl)methyl-methylamino]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21',24'-dihydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one is sourced from PubChem (CID 10191660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).