(1R,2S,4R,10S,12S,26R,27R,28S,42S,44S)-15,26,39-trihydroxy-13,13,20,20,34,34,41,41-octamethyl-21,33-dioxa-3,6,15,39,48,50-hexazapentadecacyclo[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-16(25),17(22),18,23,29(38),30,32(37),35-octaene-5,49,51,52-tetrone

C52H58N6O9 — CID 163121925

About (1R,2S,4R,10S,12S,26R,27R,28S,42S,44S)-15,26,39-trihydroxy-13,13,20,20,34,34,41,41-octamethyl-21,33-dioxa-3,6,15,39,48,50-hexazapentadecacyclo[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-16(25),17(22),18,23,29(38),30,32(37),35-octaene-5,49,51,52-tetrone

(1R,2S,4R,10S,12S,26R,27R,28S,42S,44S)-15,26,39-trihydroxy-13,13,20,20,34,34,41,41-octamethyl-21,33-dioxa-3,6,15,39,48,50-hexazapentadecacyclo[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-16(25),17(22),18,23,29(38),30,32(37),35-octaene-5,49,51,52-tetrone (PubChem CID 163121925) has the molecular formula C52H58N6O9 and a molecular weight of 911.07 g/mol. Its IUPAC name is (1R,2S,4R,10S,12S,26R,27R,28S,42S,44S)-15,26,39-trihydroxy-13,13,20,20,34,34,41,41-octamethyl-21,33-dioxa-3,6,15,39,48,50-hexazapentadecacyclo[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-16(25),17(22),18,23,29(38),30,32(37),35-octaene-5,49,51,52-tetrone.

Molecular Properties

• Compound Name: (1R,2S,4R,10S,12S,26R,27R,28S,42S,44S)-15,26,39-trihydroxy-13,13,20,20,34,34,41,41-octamethyl-21,33-dioxa-3,6,15,39,48,50-hexazapentadecacyclo[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-16(25),17(22),18,23,29(38),30,32(37),35-octaene-5,49,51,52-tetrone
• PubChem CID: 163121925
• Molecular Formula: C52H58N6O9
• Molecular Weight: 911.07 g/mol
• Exact Mass: 910.43
• IUPAC Name: (1R,2S,4R,10S,12S,26R,27R,28S,42S,44S)-15,26,39-trihydroxy-13,13,20,20,34,34,41,41-octamethyl-21,33-dioxa-3,6,15,39,48,50-hexazapentadecacyclo[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-16(25),17(22),18,23,29(38),30,32(37),35-octaene-5,49,51,52-tetrone
• SMILES: CC1(C)C=Cc2c(ccc3c2N(O)C2C(C)(C)[C@@H]4C[C@]56CCCN5C(=O)[C@]4(NC6=O)[C@H]4N5C(=O)[C@@]67CCCN6C(=O)[C@@]56[C@@H]([C@@]324)[C@@]2(O)c3ccc4c(c3N(O)C2C(C)(C)[C@@H]6C7)C=CC(C)(C)O4)O1
• InChI: InChI=1S/C52H58N6O9/c1-43(2)19-15-25-29(66-43)13-11-27-33(25)57(64)36-45(5,6)31-23-47-17-9-21-54(47)41(61)50(31,53-39(47)59)38-49(27,36)35-51-32(24-48(40(60)56(38)51)18-10-22-55(48)42(51)62)46(7,8)37-52(35,63)28-12-14-30-26(34(28)58(37)65)16-20-44(3,4)67-30/h11-16,19-20,31-32,35-38,63-65H,9-10,17-18,21-24H2,1-8H3,(H,53,59)/t31-,32-,35+,36?,37?,38-,47-,48-,49-,50+,51+,52-/m0/s1
• InChIKey: BVCKIBGLFDQQLO-QOKBAHKLSA-N
• XLogP: 4.63
• TPSA: 175.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.07
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,10S,12S,26R,27R,28S,42S,44S)-15,26,39-trihydroxy-13,13,20,20,34,34,41,41-octamethyl-21,33-dioxa-3,6,15,39,48,50-hexazapentadecacyclo[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-16(25),17(22),18,23,29(38),30,32(37),35-octaene-5,49,51,52-tetrone?

The IUPAC name of (1R,2S,4R,10S,12S,26R,27R,28S,42S,44S)-15,26,39-trihydroxy-13,13,20,20,34,34,41,41-octamethyl-21,33-dioxa-3,6,15,39,48,50-hexazapentadecacyclo[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-16(25),17(22),18,23,29(38),30,32(37),35-octaene-5,49,51,52-tetrone (CID 163121925) is (1R,2S,4R,10S,12S,26R,27R,28S,42S,44S)-15,26,39-trihydroxy-13,13,20,20,34,34,41,41-octamethyl-21,33-dioxa-3,6,15,39,48,50-hexazapentadecacyclo[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-16(25),17(22),18,23,29(38),30,32(37),35-octaene-5,49,51,52-tetrone.

What is the SMILES notation for (1R,2S,4R,10S,12S,26R,27R,28S,42S,44S)-15,26,39-trihydroxy-13,13,20,20,34,34,41,41-octamethyl-21,33-dioxa-3,6,15,39,48,50-hexazapentadecacyclo[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-16(25),17(22),18,23,29(38),30,32(37),35-octaene-5,49,51,52-tetrone?

The canonical SMILES for (1R,2S,4R,10S,12S,26R,27R,28S,42S,44S)-15,26,39-trihydroxy-13,13,20,20,34,34,41,41-octamethyl-21,33-dioxa-3,6,15,39,48,50-hexazapentadecacyclo[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-16(25),17(22),18,23,29(38),30,32(37),35-octaene-5,49,51,52-tetrone is CC1(C)C=Cc2c(ccc3c2N(O)C2C(C)(C)[C@@H]4C[C@]56CCCN5C(=O)[C@]4(NC6=O)[C@H]4N5C(=O)[C@@]67CCCN6C(=O)[C@@]56[C@@H]([C@@]324)[C@@]2(O)c3ccc4c(c3N(O)C2C(C)(C)[C@@H]6C7)C=CC(C)(C)O4)O1.

What is the InChIKey of (1R,2S,4R,10S,12S,26R,27R,28S,42S,44S)-15,26,39-trihydroxy-13,13,20,20,34,34,41,41-octamethyl-21,33-dioxa-3,6,15,39,48,50-hexazapentadecacyclo[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-16(25),17(22),18,23,29(38),30,32(37),35-octaene-5,49,51,52-tetrone?

The InChIKey is BVCKIBGLFDQQLO-QOKBAHKLSA-N. The full InChI is InChI=1S/C52H58N6O9/c1-43(2)19-15-25-29(66-43)13-11-27-33(25)57(64)36-45(5,6)31-23-47-17-9-21-54(47)41(61)50(31,53-39(47)59)38-49(27,36)35-51-32(24-48(40(60)56(38)51)18-10-22-55(48)42(51)62)46(7,8)37-52(35,63)28-12-14-30-26(34(28)58(37)65)16-20-44(3,4)67-30/h11-16,19-20,31-32,35-38,63-65H,9-10,17-18,21-24H2,1-8H3,(H,53,59)/t31-,32-,35+,36?,37?,38-,47-,48-,49-,50+,51+,52-/m0/s1.

What are the key properties of (1R,2S,4R,10S,12S,26R,27R,28S,42S,44S)-15,26,39-trihydroxy-13,13,20,20,34,34,41,41-octamethyl-21,33-dioxa-3,6,15,39,48,50-hexazapentadecacyclo[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-16(25),17(22),18,23,29(38),30,32(37),35-octaene-5,49,51,52-tetrone?

(1R,2S,4R,10S,12S,26R,27R,28S,42S,44S)-15,26,39-trihydroxy-13,13,20,20,34,34,41,41-octamethyl-21,33-dioxa-3,6,15,39,48,50-hexazapentadecacyclo[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-16(25),17(22),18,23,29(38),30,32(37),35-octaene-5,49,51,52-tetrone has a molecular weight of 911.07 g/mol, XLogP of 4.63, 0 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4R,10S,12S,26R,27R,28S,42S,44S)-15,26,39-trihydroxy-13,13,20,20,34,34,41,41-octamethyl-21,33-dioxa-3,6,15,39,48,50-hexazapentadecacyclo[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-16(25),17(22),18,23,29(38),30,32(37),35-octaene-5,49,51,52-tetrone is sourced from PubChem (CID 163121925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).