(19R,25R,28S)-28-benzyl-38-[4-[[(19R,25R,28S)-13,15-difluoro-27-methyl-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaen-28-yl]methyl]phenyl]-14-fluoro-27-methyl-19-(2-methylpropyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaene-17,20,26,29-tetrone

C82H93F3N14O12 — CID 134353606

IUPAC(19R,25R,28S)-28-benzyl-38-[4-[[(19R,25R,28S)-13,15-difluoro-27-methyl-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaen-28-yl]methyl]phenyl]-14-fluoro-27-methyl-19-(2-methylpropyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaene-17,20,26,29-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCc2nnn(c2-c2ccc(C[C@H]3C(=O)NCCc4ccc(cc4)OCCn4cc(nn4)COc4cc(F)cc(F)c4C(=O)N[C@H](CC(C)C)C(=O)N4CCC[C@@H]4C(=O)N3C)cc2)CCOc2ccc(cc2)CCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C82H93F3N14O12/c1-50(2)40-64-79(104)97-34-10-14-67(97)81(106)94(5)69(42-54-12-8-7-9-13-54)76(101)86-32-30-53-20-27-61(28-21-53)109-39-37-99-74(66(91-93-99)49-111-71-29-24-57(83)44-62(71)75(100)88-64)56-22-16-55(17-23-56)43-70-77(102)87-33-31-52-18-25-60(26-19-52)108-38-36-96-47-59(90-92-96)48-110-72-46-58(84)45-63(85)73(72)78(103)89-65(41-51(3)4)80(105)98-35-11-15-68(98)82(107)95(70)6/h7-9,12-13,16-29,44-47,50-51,64-65,67-70H,10-11,14-15,30-43,48-49H2,1-6H3,(H,86,101)(H,87,102)(H,88,100)(H,89,103)/t64-,65-,67-,68-,69+,70+/m1/s1
InChIKeyPEEZZCVQJYMFIJ-NLBPGYCGSA-N
MW1523.73 g/mol
LogP8.02
Rot. Bonds9

About (19R,25R,28S)-28-benzyl-38-[4-[[(19R,25R,28S)-13,15-difluoro-27-methyl-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaen-28-yl]methyl]phenyl]-14-fluoro-27-methyl-19-(2-methylpropyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaene-17,20,26,29-tetrone

(19R,25R,28S)-28-benzyl-38-[4-[[(19R,25R,28S)-13,15-difluoro-27-methyl-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaen-28-yl]methyl]phenyl]-14-fluoro-27-methyl-19-(2-methylpropyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaene-17,20,26,29-tetrone (PubChem CID 134353606) has the molecular formula C82H93F3N14O12 and a molecular weight of 1523.73 g/mol. Its IUPAC name is (19R,25R,28S)-28-benzyl-38-[4-[[(19R,25R,28S)-13,15-difluoro-27-methyl-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaen-28-yl]methyl]phenyl]-14-fluoro-27-methyl-19-(2-methylpropyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaene-17,20,26,29-tetrone.

Molecular Properties

Compound Name(19R,25R,28S)-28-benzyl-38-[4-[[(19R,25R,28S)-13,15-difluoro-27-methyl-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaen-28-yl]methyl]phenyl]-14-fluoro-27-methyl-19-(2-methylpropyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaene-17,20,26,29-tetrone
PubChem CID134353606
Molecular FormulaC82H93F3N14O12
Molecular Weight1523.73 g/mol
Exact Mass1522.70
IUPAC Name(19R,25R,28S)-28-benzyl-38-[4-[[(19R,25R,28S)-13,15-difluoro-27-methyl-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaen-28-yl]methyl]phenyl]-14-fluoro-27-methyl-19-(2-methylpropyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaene-17,20,26,29-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCc2nnn(c2-c2ccc(C[C@H]3C(=O)NCCc4ccc(cc4)OCCn4cc(nn4)COc4cc(F)cc(F)c4C(=O)N[C@H](CC(C)C)C(=O)N4CCC[C@@H]4C(=O)N3C)cc2)CCOc2ccc(cc2)CCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C82H93F3N14O12/c1-50(2)40-64-79(104)97-34-10-14-67(97)81(106)94(5)69(42-54-12-8-7-9-13-54)76(101)86-32-30-53-20-27-61(28-21-53)109-39-37-99-74(66(91-93-99)49-111-71-29-24-57(83)44-62(71)75(100)88-64)56-22-16-55(17-23-56)43-70-77(102)87-33-31-52-18-25-60(26-19-52)108-38-36-96-47-59(90-92-96)48-110-72-46-58(84)45-63(85)73(72)78(103)89-65(41-51(3)4)80(105)98-35-11-15-68(98)82(107)95(70)6/h7-9,12-13,16-29,44-47,50-51,64-65,67-70H,10-11,14-15,30-43,48-49H2,1-6H3,(H,86,101)(H,87,102)(H,88,100)(H,89,103)/t64-,65-,67-,68-,69+,70+/m1/s1
InChIKeyPEEZZCVQJYMFIJ-NLBPGYCGSA-N
XLogP8.02
TPSA295.98 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001523.73
LogP ≤ 58.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze (19R,25R,28S)-28-benzyl-38-[4-[[(19R,25R,28S)-13,15-difluoro-27-methyl-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaen-28-yl]methyl]phenyl]-14-fluoro-27-methyl-19-(2-methylpropyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaene-17,20,26,29-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19R,25R,28S)-28-benzyl-38-[4-[[(19R,25R,28S)-13,15-difluoro-27-methyl-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaen-28-yl]methyl]phenyl]-14-fluoro-27-methyl-19-(2-methylpropyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaene-17,20,26,29-tetrone?
The IUPAC name of (19R,25R,28S)-28-benzyl-38-[4-[[(19R,25R,28S)-13,15-difluoro-27-methyl-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaen-28-yl]methyl]phenyl]-14-fluoro-27-methyl-19-(2-methylpropyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaene-17,20,26,29-tetrone (CID 134353606) is (19R,25R,28S)-28-benzyl-38-[4-[[(19R,25R,28S)-13,15-difluoro-27-methyl-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaen-28-yl]methyl]phenyl]-14-fluoro-27-methyl-19-(2-methylpropyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaene-17,20,26,29-tetrone.
What is the SMILES notation for (19R,25R,28S)-28-benzyl-38-[4-[[(19R,25R,28S)-13,15-difluoro-27-methyl-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaen-28-yl]methyl]phenyl]-14-fluoro-27-methyl-19-(2-methylpropyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaene-17,20,26,29-tetrone?
The canonical SMILES for (19R,25R,28S)-28-benzyl-38-[4-[[(19R,25R,28S)-13,15-difluoro-27-methyl-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaen-28-yl]methyl]phenyl]-14-fluoro-27-methyl-19-(2-methylpropyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaene-17,20,26,29-tetrone is CC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCc2nnn(c2-c2ccc(C[C@H]3C(=O)NCCc4ccc(cc4)OCCn4cc(nn4)COc4cc(F)cc(F)c4C(=O)N[C@H](CC(C)C)C(=O)N4CCC[C@@H]4C(=O)N3C)cc2)CCOc2ccc(cc2)CCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C1=O.
What is the InChIKey of (19R,25R,28S)-28-benzyl-38-[4-[[(19R,25R,28S)-13,15-difluoro-27-methyl-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaen-28-yl]methyl]phenyl]-14-fluoro-27-methyl-19-(2-methylpropyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaene-17,20,26,29-tetrone?
The InChIKey is PEEZZCVQJYMFIJ-NLBPGYCGSA-N. The full InChI is InChI=1S/C82H93F3N14O12/c1-50(2)40-64-79(104)97-34-10-14-67(97)81(106)94(5)69(42-54-12-8-7-9-13-54)76(101)86-32-30-53-20-27-61(28-21-53)109-39-37-99-74(66(91-93-99)49-111-71-29-24-57(83)44-62(71)75(100)88-64)56-22-16-55(17-23-56)43-70-77(102)87-33-31-52-18-25-60(26-19-52)108-38-36-96-47-59(90-92-96)48-110-72-46-58(84)45-63(85)73(72)78(103)89-65(41-51(3)4)80(105)98-35-11-15-68(98)82(107)95(70)6/h7-9,12-13,16-29,44-47,50-51,64-65,67-70H,10-11,14-15,30-43,48-49H2,1-6H3,(H,86,101)(H,87,102)(H,88,100)(H,89,103)/t64-,65-,67-,68-,69+,70+/m1/s1.
What are the key properties of (19R,25R,28S)-28-benzyl-38-[4-[[(19R,25R,28S)-13,15-difluoro-27-methyl-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaen-28-yl]methyl]phenyl]-14-fluoro-27-methyl-19-(2-methylpropyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaene-17,20,26,29-tetrone?
(19R,25R,28S)-28-benzyl-38-[4-[[(19R,25R,28S)-13,15-difluoro-27-methyl-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaen-28-yl]methyl]phenyl]-14-fluoro-27-methyl-19-(2-methylpropyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaene-17,20,26,29-tetrone has a molecular weight of 1523.73 g/mol, XLogP of 8.02, 9 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (19R,25R,28S)-28-benzyl-38-[4-[[(19R,25R,28S)-13,15-difluoro-27-methyl-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaen-28-yl]methyl]phenyl]-14-fluoro-27-methyl-19-(2-methylpropyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11(16),12,14,33(37),34-octaene-17,20,26,29-tetrone is sourced from PubChem (CID 134353606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).