13,27-dioxa-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-8,18-diol

C26H13NO4 — CID 165076620

IUPAC13,27-dioxa-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-8,18-diol
SMILESOc1ccc2cc3c(cc2c1)oc1c2ccc(O)c4c5c6ccccc6oc5n(c31)c24
InChIInChI=1S/C26H13NO4/c28-14-6-5-12-10-17-20(11-13(12)9-14)30-25-16-7-8-18(29)22-21-15-3-1-2-4-19(15)31-26(21)27(23(16)22)24(17)25/h1-11,28-29H
InChIKeyUKJYUGCJTVMCCX-UHFFFAOYSA-N
MW403.39 g/mol
LogP6.89
Rot. Bonds

About 13,27-dioxa-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-8,18-diol

13,27-dioxa-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-8,18-diol (PubChem CID 165076620) has the molecular formula C26H13NO4 and a molecular weight of 403.39 g/mol. Its IUPAC name is 13,27-dioxa-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-8,18-diol.

Molecular Properties

Compound Name13,27-dioxa-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-8,18-diol
PubChem CID165076620
Molecular FormulaC26H13NO4
Molecular Weight403.39 g/mol
Exact Mass403.08
IUPAC Name13,27-dioxa-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-8,18-diol
SMILESOc1ccc2cc3c(cc2c1)oc1c2ccc(O)c4c5c6ccccc6oc5n(c31)c24
InChIInChI=1S/C26H13NO4/c28-14-6-5-12-10-17-20(11-13(12)9-14)30-25-16-7-8-18(29)22-21-15-3-1-2-4-19(15)31-26(21)27(23(16)22)24(17)25/h1-11,28-29H
InChIKeyUKJYUGCJTVMCCX-UHFFFAOYSA-N
XLogP6.89
TPSA71.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.39
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 13,27-dioxa-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-8,18-diol with MolForge

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Related Compounds

13-oxa-21-thia-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.022,27]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),22,24,26-tridecaene-8,18-diol
CID 165073180
8-hydroxybenzo[b]xanthen-12-one
CID 135167525
17-oxa-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaen-5-ol
CID 148945291
14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,22-diol
CID 144582613
18-bromo-3,24-dioxahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130186602
8-bromonaphtho[2,3-b][1]benzofuran
CID 154948063
4-naphtho[3,2-b][1]benzofuran-11-ylbenzene-1,3-diol
CID 18687862
anthra[2,1-b][1]benzofuran
CID 59403890
4-(4-dibenzofuran-1-ylnaphthalen-1-yl)-1-pyren-1-ylnaphtho[2,3-b][1]benzofuran
CID 170939967
9,16-dioxahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 126718289
1-iodonaphtho[2,3-b][1]benzofuran-2-ol
CID 147872785
7-N,7-N,19-N,19-N-tetraphenyl-13-oxa-15-azaheptacyclo[13.10.1.02,14.03,12.05,10.016,21.022,26]hexacosa-1(25),2(14),3(12),4,6,8,10,16(21),17,19,22(26),23-dodecaene-7,19-diamine
CID 164950595

Frequently Asked Questions

What is the IUPAC name of 13,27-dioxa-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-8,18-diol?
The IUPAC name of 13,27-dioxa-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-8,18-diol (CID 165076620) is 13,27-dioxa-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-8,18-diol.
What is the SMILES notation for 13,27-dioxa-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-8,18-diol?
The canonical SMILES for 13,27-dioxa-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-8,18-diol is Oc1ccc2cc3c(cc2c1)oc1c2ccc(O)c4c5c6ccccc6oc5n(c31)c24.
What is the InChIKey of 13,27-dioxa-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-8,18-diol?
The InChIKey is UKJYUGCJTVMCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13NO4/c28-14-6-5-12-10-17-20(11-13(12)9-14)30-25-16-7-8-18(29)22-21-15-3-1-2-4-19(15)31-26(21)27(23(16)22)24(17)25/h1-11,28-29H.
What are the key properties of 13,27-dioxa-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-8,18-diol?
13,27-dioxa-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-8,18-diol has a molecular weight of 403.39 g/mol, XLogP of 6.89, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13,27-dioxa-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-8,18-diol is sourced from PubChem (CID 165076620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).