(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

C26H22N10O8 — CID 46887539

IUPAC(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
SMILESNCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCN)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C26H22N10O8/c27-3-1-11-21-33-17(7-41-21)25-35-16(9-43-25)24-32-14(6-40-24)20(38)30-12(2-4-28)22-34-18(8-42-22)26-36-15(10-44-26)23-31-13(5-39-23)19(37)29-11/h5-12H,1-4,27-28H2,(H,29,37)(H,30,38)/t11-,12-/m0/s1
InChIKeyMAHSNMHMPQFBFA-RYUDHWBXSA-N
MW602.52 g/mol
LogP2.24
Rot. Bonds4

About (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

(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 (PubChem CID 46887539) has the molecular formula C26H22N10O8 and a molecular weight of 602.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46887539
Molecular FormulaC26H22N10O8
Molecular Weight602.52 g/mol
Exact Mass602.16
IUPAC Name(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
SMILESNCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCN)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C26H22N10O8/c27-3-1-11-21-33-17(7-41-21)25-35-16(9-43-25)24-32-14(6-40-24)20(38)30-12(2-4-28)22-34-18(8-42-22)26-36-15(10-44-26)23-31-13(5-39-23)19(37)29-11/h5-12H,1-4,27-28H2,(H,29,37)(H,30,38)/t11-,12-/m0/s1
InChIKeyMAHSNMHMPQFBFA-RYUDHWBXSA-N
XLogP2.24
TPSA266.42 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.52
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCN)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2.
What is the InChIKey of (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?
The InChIKey is MAHSNMHMPQFBFA-RYUDHWBXSA-N. The full InChI is InChI=1S/C26H22N10O8/c27-3-1-11-21-33-17(7-41-21)25-35-16(9-43-25)24-32-14(6-40-24)20(38)30-12(2-4-28)22-34-18(8-42-22)26-36-15(10-44-26)23-31-13(5-39-23)19(37)29-11/h5-12H,1-4,27-28H2,(H,29,37)(H,30,38)/t11-,12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 602.52 g/mol, XLogP of 2.24, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46887539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).