3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one

C23H13N7O7 — CID 76787484

IUPAC3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one
SMILESO=C1NCc2coc(n2)-c2coc(n2)-c2coc(n2)CC=Cc2nc(co2)-c2nc(co2)-c2nc1co2
InChIInChI=1S/C23H13N7O7/c31-19-12-6-35-23(28-12)16-10-37-22(30-16)14-8-33-18(27-14)3-1-2-17-26-13(7-32-17)21-29-15(9-36-21)20-25-11(4-24-19)5-34-20/h1,3,5-10H,2,4H2,(H,24,31)
InChIKeyVULASKSQDXQCGW-UHFFFAOYSA-N
MW499.40 g/mol
LogP3.78
Rot. Bonds

About 3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one

3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one (PubChem CID 76787484) has the molecular formula C23H13N7O7 and a molecular weight of 499.40 g/mol. Its IUPAC name is 3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one.

Molecular Properties

Compound Name3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one
PubChem CID76787484
Molecular FormulaC23H13N7O7
Molecular Weight499.40 g/mol
Exact Mass499.09
IUPAC Name3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one
SMILESO=C1NCc2coc(n2)-c2coc(n2)-c2coc(n2)CC=Cc2nc(co2)-c2nc(co2)-c2nc1co2
InChIInChI=1S/C23H13N7O7/c31-19-12-6-35-23(28-12)16-10-37-22(30-16)14-8-33-18(27-14)3-1-2-17-26-13(7-32-17)21-29-15(9-36-21)20-25-11(4-24-19)5-34-20/h1,3,5-10H,2,4H2,(H,24,31)
InChIKeyVULASKSQDXQCGW-UHFFFAOYSA-N
XLogP3.78
TPSA185.28 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one with MolForge

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Related Compounds

(12S,25E)-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,25,28(31)-tridecaen-10-one
CID 25023634
Hexaoxazole divaline
CID 44447080
(12S,27S)-12,27-bis[2-(methylamino)ethyl]-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione
CID 46887543
12,27-Di(propan-2-yl)-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione
CID 15984108
(12S,27S)-12,27-bis(2-aminoethyl)-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione
CID 46887539
N-[2-[(12S,27S)-27-(2-acetamidoethyl)-10,25-dioxo-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]ethyl]acetamide
CID 46887541
N-[(1S)-1-[4-[4-(4-ethenyl-1,3-oxazol-2-yl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl]-2-methylpropyl]-2-[2-(2-prop-2-enyl-1,3-oxazol-4-yl)-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxamide
CID 25023553
(25E)-12-propan-2-yl-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,25,28(31)-tridecaen-10-one
CID 25147696
20-Methyl-23-propan-2-yl-3,7,11,15,28-pentaoxa-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione
CID 25147757
(26E)-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,26,28(31)-tridecaen-10-one
CID 25176931
(26E)-12-(4-aminobutyl)-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,26,28(31)-tridecaen-10-one
CID 25176932
[(25E)-10-oxo-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,25,28(31)-tridecaen-27-yl] 2-(dimethylamino)acetate
CID 25176996

Frequently Asked Questions

What is the IUPAC name of 3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one?
The IUPAC name of 3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one (CID 76787484) is 3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one.
What is the SMILES notation for 3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one?
The canonical SMILES for 3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one is O=C1NCc2coc(n2)-c2coc(n2)-c2coc(n2)CC=Cc2nc(co2)-c2nc(co2)-c2nc1co2.
What is the InChIKey of 3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one?
The InChIKey is VULASKSQDXQCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13N7O7/c31-19-12-6-35-23(28-12)16-10-37-22(30-16)14-8-33-18(27-14)3-1-2-17-26-13(7-32-17)21-29-15(9-36-21)20-25-11(4-24-19)5-34-20/h1,3,5-10H,2,4H2,(H,24,31).
What are the key properties of 3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one?
3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one has a molecular weight of 499.40 g/mol, XLogP of 3.78, 0 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-10-one is sourced from PubChem (CID 76787484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).