(2S,10R,27S,44S)-13,13,20,20,34,34,41,41-octamethyl-39-oxido-21,33-dioxa-3,6,15,48,50-pentaza-39-azoniapentadecacyclo[42.5.2.13,10.01,42.02,28.04,12.04,27.06,10.014,26.016,25.017,22.028,40.029,38.032,37.044,48]dopentaconta-14(26),16(25),17(22),18,23,29(38),30,32(37),35-nonaene-5,49,51,52-tetrone

C52H56N6O7 — CID 163124152

About (2S,10R,27S,44S)-13,13,20,20,34,34,41,41-octamethyl-39-oxido-21,33-dioxa-3,6,15,48,50-pentaza-39-azoniapentadecacyclo[42.5.2.13,10.01,42.02,28.04,12.04,27.06,10.014,26.016,25.017,22.028,40.029,38.032,37.044,48]dopentaconta-14(26),16(25),17(22),18,23,29(38),30,32(37),35-nonaene-5,49,51,52-tetrone

(2S,10R,27S,44S)-13,13,20,20,34,34,41,41-octamethyl-39-oxido-21,33-dioxa-3,6,15,48,50-pentaza-39-azoniapentadecacyclo[42.5.2.13,10.01,42.02,28.04,12.04,27.06,10.014,26.016,25.017,22.028,40.029,38.032,37.044,48]dopentaconta-14(26),16(25),17(22),18,23,29(38),30,32(37),35-nonaene-5,49,51,52-tetrone (PubChem CID 163124152) has the molecular formula C52H56N6O7 and a molecular weight of 877.05 g/mol. Its IUPAC name is (2S,10R,27S,44S)-13,13,20,20,34,34,41,41-octamethyl-39-oxido-21,33-dioxa-3,6,15,48,50-pentaza-39-azoniapentadecacyclo[42.5.2.13,10.01,42.02,28.04,12.04,27.06,10.014,26.016,25.017,22.028,40.029,38.032,37.044,48]dopentaconta-14(26),16(25),17(22),18,23,29(38),30,32(37),35-nonaene-5,49,51,52-tetrone.

Molecular Properties

• Compound Name: (2S,10R,27S,44S)-13,13,20,20,34,34,41,41-octamethyl-39-oxido-21,33-dioxa-3,6,15,48,50-pentaza-39-azoniapentadecacyclo[42.5.2.13,10.01,42.02,28.04,12.04,27.06,10.014,26.016,25.017,22.028,40.029,38.032,37.044,48]dopentaconta-14(26),16(25),17(22),18,23,29(38),30,32(37),35-nonaene-5,49,51,52-tetrone
• PubChem CID: 163124152
• Molecular Formula: C52H56N6O7
• Molecular Weight: 877.05 g/mol
• Exact Mass: 876.42
• IUPAC Name: (2S,10R,27S,44S)-13,13,20,20,34,34,41,41-octamethyl-39-oxido-21,33-dioxa-3,6,15,48,50-pentaza-39-azoniapentadecacyclo[42.5.2.13,10.01,42.02,28.04,12.04,27.06,10.014,26.016,25.017,22.028,40.029,38.032,37.044,48]dopentaconta-14(26),16(25),17(22),18,23,29(38),30,32(37),35-nonaene-5,49,51,52-tetrone
• SMILES: CC1(C)C=Cc2c(ccc3c2[NH+]([O-])C2C(C)(C)C4C[C@]56CCCN5C(=O)C4(NC6=O)[C@H]4N5C(=O)[C@]67CCCN6C(=O)C56C(C7)C(C)(C)c5[nH]c7c8c(ccc7c5[C@@H]6C324)OC(C)(C)C=C8)O1
• InChI: InChI=1S/C52H56N6O7/c1-44(2)19-15-25-29(64-44)13-11-27-33-36-50-28-12-14-30-26(16-20-45(3,4)65-30)35(28)58(63)38(50)47(7,8)31-23-48-17-9-21-55(48)42(61)51(31,54-40(48)59)39(50)57-41(60)49-18-10-22-56(49)43(62)52(36,57)32(24-49)46(5,6)37(33)53-34(25)27/h11-16,19-20,31-32,36,38-39,53,58H,9-10,17-18,21-24H2,1-8H3,(H,54,59)/t31?,32?,36-,38?,39+,48+,49-,50?,51?,52?/m1/s1
• InChIKey: CPUYZQLXWIVBPU-YKADEJLNSA-N
• XLogP: 4.88
• TPSA: 151.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	877.05
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,10R,27S,44S)-13,13,20,20,34,34,41,41-octamethyl-39-oxido-21,33-dioxa-3,6,15,48,50-pentaza-39-azoniapentadecacyclo[42.5.2.13,10.01,42.02,28.04,12.04,27.06,10.014,26.016,25.017,22.028,40.029,38.032,37.044,48]dopentaconta-14(26),16(25),17(22),18,23,29(38),30,32(37),35-nonaene-5,49,51,52-tetrone?

The IUPAC name of (2S,10R,27S,44S)-13,13,20,20,34,34,41,41-octamethyl-39-oxido-21,33-dioxa-3,6,15,48,50-pentaza-39-azoniapentadecacyclo[42.5.2.13,10.01,42.02,28.04,12.04,27.06,10.014,26.016,25.017,22.028,40.029,38.032,37.044,48]dopentaconta-14(26),16(25),17(22),18,23,29(38),30,32(37),35-nonaene-5,49,51,52-tetrone (CID 163124152) is (2S,10R,27S,44S)-13,13,20,20,34,34,41,41-octamethyl-39-oxido-21,33-dioxa-3,6,15,48,50-pentaza-39-azoniapentadecacyclo[42.5.2.13,10.01,42.02,28.04,12.04,27.06,10.014,26.016,25.017,22.028,40.029,38.032,37.044,48]dopentaconta-14(26),16(25),17(22),18,23,29(38),30,32(37),35-nonaene-5,49,51,52-tetrone.

What is the SMILES notation for (2S,10R,27S,44S)-13,13,20,20,34,34,41,41-octamethyl-39-oxido-21,33-dioxa-3,6,15,48,50-pentaza-39-azoniapentadecacyclo[42.5.2.13,10.01,42.02,28.04,12.04,27.06,10.014,26.016,25.017,22.028,40.029,38.032,37.044,48]dopentaconta-14(26),16(25),17(22),18,23,29(38),30,32(37),35-nonaene-5,49,51,52-tetrone?

The canonical SMILES for (2S,10R,27S,44S)-13,13,20,20,34,34,41,41-octamethyl-39-oxido-21,33-dioxa-3,6,15,48,50-pentaza-39-azoniapentadecacyclo[42.5.2.13,10.01,42.02,28.04,12.04,27.06,10.014,26.016,25.017,22.028,40.029,38.032,37.044,48]dopentaconta-14(26),16(25),17(22),18,23,29(38),30,32(37),35-nonaene-5,49,51,52-tetrone is CC1(C)C=Cc2c(ccc3c2[NH+]([O-])C2C(C)(C)C4C[C@]56CCCN5C(=O)C4(NC6=O)[C@H]4N5C(=O)[C@]67CCCN6C(=O)C56C(C7)C(C)(C)c5[nH]c7c8c(ccc7c5[C@@H]6C324)OC(C)(C)C=C8)O1.

What is the InChIKey of (2S,10R,27S,44S)-13,13,20,20,34,34,41,41-octamethyl-39-oxido-21,33-dioxa-3,6,15,48,50-pentaza-39-azoniapentadecacyclo[42.5.2.13,10.01,42.02,28.04,12.04,27.06,10.014,26.016,25.017,22.028,40.029,38.032,37.044,48]dopentaconta-14(26),16(25),17(22),18,23,29(38),30,32(37),35-nonaene-5,49,51,52-tetrone?

The InChIKey is CPUYZQLXWIVBPU-YKADEJLNSA-N. The full InChI is InChI=1S/C52H56N6O7/c1-44(2)19-15-25-29(64-44)13-11-27-33-36-50-28-12-14-30-26(16-20-45(3,4)65-30)35(28)58(63)38(50)47(7,8)31-23-48-17-9-21-55(48)42(61)51(31,54-40(48)59)39(50)57-41(60)49-18-10-22-56(49)43(62)52(36,57)32(24-49)46(5,6)37(33)53-34(25)27/h11-16,19-20,31-32,36,38-39,53,58H,9-10,17-18,21-24H2,1-8H3,(H,54,59)/t31?,32?,36-,38?,39+,48+,49-,50?,51?,52?/m1/s1.

What are the key properties of (2S,10R,27S,44S)-13,13,20,20,34,34,41,41-octamethyl-39-oxido-21,33-dioxa-3,6,15,48,50-pentaza-39-azoniapentadecacyclo[42.5.2.13,10.01,42.02,28.04,12.04,27.06,10.014,26.016,25.017,22.028,40.029,38.032,37.044,48]dopentaconta-14(26),16(25),17(22),18,23,29(38),30,32(37),35-nonaene-5,49,51,52-tetrone?

(2S,10R,27S,44S)-13,13,20,20,34,34,41,41-octamethyl-39-oxido-21,33-dioxa-3,6,15,48,50-pentaza-39-azoniapentadecacyclo[42.5.2.13,10.01,42.02,28.04,12.04,27.06,10.014,26.016,25.017,22.028,40.029,38.032,37.044,48]dopentaconta-14(26),16(25),17(22),18,23,29(38),30,32(37),35-nonaene-5,49,51,52-tetrone has a molecular weight of 877.05 g/mol, XLogP of 4.88, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,10R,27S,44S)-13,13,20,20,34,34,41,41-octamethyl-39-oxido-21,33-dioxa-3,6,15,48,50-pentaza-39-azoniapentadecacyclo[42.5.2.13,10.01,42.02,28.04,12.04,27.06,10.014,26.016,25.017,22.028,40.029,38.032,37.044,48]dopentaconta-14(26),16(25),17(22),18,23,29(38),30,32(37),35-nonaene-5,49,51,52-tetrone is sourced from PubChem (CID 163124152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).