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

C26H13NO3S — CID 165073180

IUPAC13-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
SMILESOc1ccc2cc3c(cc2c1)oc1c2ccc(O)c4c5sc6ccccc6c5n(c31)c24
InChIInChI=1S/C26H13NO3S/c28-14-6-5-12-10-17-19(11-13(12)9-14)30-25-16-7-8-18(29)21-22(16)27(23(17)25)24-15-3-1-2-4-20(15)31-26(21)24/h1-11,28-29H
InChIKeyTWGFYHKTNWJLDA-UHFFFAOYSA-N
MW419.46 g/mol
LogP7.36
Rot. Bonds

About 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

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 (PubChem CID 165073180) has the molecular formula C26H13NO3S and a molecular weight of 419.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID165073180
Molecular FormulaC26H13NO3S
Molecular Weight419.46 g/mol
Exact Mass419.06
IUPAC Name13-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
SMILESOc1ccc2cc3c(cc2c1)oc1c2ccc(O)c4c5sc6ccccc6c5n(c31)c24
InChIInChI=1S/C26H13NO3S/c28-14-6-5-12-10-17-19(11-13(12)9-14)30-25-16-7-8-18(29)21-22(16)27(23(17)25)24-15-3-1-2-4-20(15)31-26(21)24/h1-11,28-29H
InChIKeyTWGFYHKTNWJLDA-UHFFFAOYSA-N
XLogP7.36
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.46
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
5,21-dimethyl-16,32-dioxa-13,29-dithia-5,21-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7,9,11,17,20(31),22(30),23,25,27-tridecaene
CID 163555895
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
8-hydroxybenzo[b]xanthen-12-one
CID 135167525
14-[10-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129119559
12-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene
CID 130190482
7-N,7-N,26-N,26-N-tetraphenyl-13,23-dithia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.017,22.025,29]nonacosa-1(29),2(14),3(12),4,6,8,10,16(24),17,19,21,25,27-tridecaene-7,26-diamine
CID 165053536
12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1,4,6,8,10,12,15,17,19,21,23-undecaene
CID 130190607
21-dibenzothiophen-4-yl-3-oxaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18(23),19,21,24,26,28-tetradecaene
CID 154600402
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
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
7-N-dibenzofuran-4-yl-7-N,19-N,19-N-tri(dibenzothiophen-4-yl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine
CID 164799654

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Oc1ccc2cc3c(cc2c1)oc1c2ccc(O)c4c5sc6ccccc6c5n(c31)c24.
What is the InChIKey of 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?
The InChIKey is TWGFYHKTNWJLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13NO3S/c28-14-6-5-12-10-17-19(11-13(12)9-14)30-25-16-7-8-18(29)21-22(16)27(23(17)25)24-15-3-1-2-4-20(15)31-26(21)24/h1-11,28-29H.
What are the key properties of 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?
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 has a molecular weight of 419.46 g/mol, XLogP of 7.36, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165073180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).