(39R,44R)-55,56-dihydroxy-12,17-dioxa-38,45-diazadecacyclo[45.7.1.128,36.02,11.03,8.018,27.021,26.029,34.039,44.049,54]hexapentaconta-1(55),2(11),3,5,7,9,18(27),19,21,23,25,28(56),29,31,33,35,37,45,47,49,51,53-docosaene-13,16-dione

C52H40N2O6 — CID 135800174

About (39R,44R)-55,56-dihydroxy-12,17-dioxa-38,45-diazadecacyclo[45.7.1.128,36.02,11.03,8.018,27.021,26.029,34.039,44.049,54]hexapentaconta-1(55),2(11),3,5,7,9,18(27),19,21,23,25,28(56),29,31,33,35,37,45,47,49,51,53-docosaene-13,16-dione

(39R,44R)-55,56-dihydroxy-12,17-dioxa-38,45-diazadecacyclo[45.7.1.128,36.02,11.03,8.018,27.021,26.029,34.039,44.049,54]hexapentaconta-1(55),2(11),3,5,7,9,18(27),19,21,23,25,28(56),29,31,33,35,37,45,47,49,51,53-docosaene-13,16-dione (PubChem CID 135800174) has the molecular formula C52H40N2O6 and a molecular weight of 788.90 g/mol. Its IUPAC name is (39R,44R)-55,56-dihydroxy-12,17-dioxa-38,45-diazadecacyclo[45.7.1.128,36.02,11.03,8.018,27.021,26.029,34.039,44.049,54]hexapentaconta-1(55),2(11),3,5,7,9,18(27),19,21,23,25,28(56),29,31,33,35,37,45,47,49,51,53-docosaene-13,16-dione.

Molecular Properties

• Compound Name: (39R,44R)-55,56-dihydroxy-12,17-dioxa-38,45-diazadecacyclo[45.7.1.128,36.02,11.03,8.018,27.021,26.029,34.039,44.049,54]hexapentaconta-1(55),2(11),3,5,7,9,18(27),19,21,23,25,28(56),29,31,33,35,37,45,47,49,51,53-docosaene-13,16-dione
• PubChem CID: 135800174
• Molecular Formula: C52H40N2O6
• Molecular Weight: 788.90 g/mol
• Exact Mass: 788.29
• IUPAC Name: (39R,44R)-55,56-dihydroxy-12,17-dioxa-38,45-diazadecacyclo[45.7.1.128,36.02,11.03,8.018,27.021,26.029,34.039,44.049,54]hexapentaconta-1(55),2(11),3,5,7,9,18(27),19,21,23,25,28(56),29,31,33,35,37,45,47,49,51,53-docosaene-13,16-dione
• SMILES: O=C1CCC(=O)Oc2ccc3ccccc3c2-c2c(O)c(cc3ccccc23)/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc3ccccc3c(c2O)-c2c(ccc3ccccc23)O1
• InChI: InChI=1S/C52H40N2O6/c55-45-25-26-46(56)60-44-24-22-32-12-2-6-16-38(32)48(44)50-40-18-8-4-14-34(40)28-36(52(50)58)30-54-42-20-10-9-19-41(42)53-29-35-27-33-13-3-7-17-39(33)49(51(35)57)47-37-15-5-1-11-31(37)21-23-43(47)59-45/h1-8,11-18,21-24,27-30,41-42,57-58H,9-10,19-20,25-26H2/b53-29+,54-30+/t41-,42-/m1/s1
• InChIKey: XFOSHCAVFKHQON-FCWMMZSDSA-N
• XLogP: 11.50
• TPSA: 117.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.90
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (39R,44R)-55,56-dihydroxy-12,17-dioxa-38,45-diazadecacyclo[45.7.1.128,36.02,11.03,8.018,27.021,26.029,34.039,44.049,54]hexapentaconta-1(55),2(11),3,5,7,9,18(27),19,21,23,25,28(56),29,31,33,35,37,45,47,49,51,53-docosaene-13,16-dione?

The IUPAC name of (39R,44R)-55,56-dihydroxy-12,17-dioxa-38,45-diazadecacyclo[45.7.1.128,36.02,11.03,8.018,27.021,26.029,34.039,44.049,54]hexapentaconta-1(55),2(11),3,5,7,9,18(27),19,21,23,25,28(56),29,31,33,35,37,45,47,49,51,53-docosaene-13,16-dione (CID 135800174) is (39R,44R)-55,56-dihydroxy-12,17-dioxa-38,45-diazadecacyclo[45.7.1.128,36.02,11.03,8.018,27.021,26.029,34.039,44.049,54]hexapentaconta-1(55),2(11),3,5,7,9,18(27),19,21,23,25,28(56),29,31,33,35,37,45,47,49,51,53-docosaene-13,16-dione.

What is the SMILES notation for (39R,44R)-55,56-dihydroxy-12,17-dioxa-38,45-diazadecacyclo[45.7.1.128,36.02,11.03,8.018,27.021,26.029,34.039,44.049,54]hexapentaconta-1(55),2(11),3,5,7,9,18(27),19,21,23,25,28(56),29,31,33,35,37,45,47,49,51,53-docosaene-13,16-dione?

The canonical SMILES for (39R,44R)-55,56-dihydroxy-12,17-dioxa-38,45-diazadecacyclo[45.7.1.128,36.02,11.03,8.018,27.021,26.029,34.039,44.049,54]hexapentaconta-1(55),2(11),3,5,7,9,18(27),19,21,23,25,28(56),29,31,33,35,37,45,47,49,51,53-docosaene-13,16-dione is O=C1CCC(=O)Oc2ccc3ccccc3c2-c2c(O)c(cc3ccccc23)/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc3ccccc3c(c2O)-c2c(ccc3ccccc23)O1.

What is the InChIKey of (39R,44R)-55,56-dihydroxy-12,17-dioxa-38,45-diazadecacyclo[45.7.1.128,36.02,11.03,8.018,27.021,26.029,34.039,44.049,54]hexapentaconta-1(55),2(11),3,5,7,9,18(27),19,21,23,25,28(56),29,31,33,35,37,45,47,49,51,53-docosaene-13,16-dione?

The InChIKey is XFOSHCAVFKHQON-FCWMMZSDSA-N. The full InChI is InChI=1S/C52H40N2O6/c55-45-25-26-46(56)60-44-24-22-32-12-2-6-16-38(32)48(44)50-40-18-8-4-14-34(40)28-36(52(50)58)30-54-42-20-10-9-19-41(42)53-29-35-27-33-13-3-7-17-39(33)49(51(35)57)47-37-15-5-1-11-31(37)21-23-43(47)59-45/h1-8,11-18,21-24,27-30,41-42,57-58H,9-10,19-20,25-26H2/b53-29+,54-30+/t41-,42-/m1/s1.

What are the key properties of (39R,44R)-55,56-dihydroxy-12,17-dioxa-38,45-diazadecacyclo[45.7.1.128,36.02,11.03,8.018,27.021,26.029,34.039,44.049,54]hexapentaconta-1(55),2(11),3,5,7,9,18(27),19,21,23,25,28(56),29,31,33,35,37,45,47,49,51,53-docosaene-13,16-dione?

(39R,44R)-55,56-dihydroxy-12,17-dioxa-38,45-diazadecacyclo[45.7.1.128,36.02,11.03,8.018,27.021,26.029,34.039,44.049,54]hexapentaconta-1(55),2(11),3,5,7,9,18(27),19,21,23,25,28(56),29,31,33,35,37,45,47,49,51,53-docosaene-13,16-dione has a molecular weight of 788.90 g/mol, XLogP of 11.50, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (39R,44R)-55,56-dihydroxy-12,17-dioxa-38,45-diazadecacyclo[45.7.1.128,36.02,11.03,8.018,27.021,26.029,34.039,44.049,54]hexapentaconta-1(55),2(11),3,5,7,9,18(27),19,21,23,25,28(56),29,31,33,35,37,45,47,49,51,53-docosaene-13,16-dione is sourced from PubChem (CID 135800174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).