(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

C28H26N10O8 — CID 46887543

IUPAC(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
SMILESCNCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCNC)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C28H26N10O8/c1-29-5-3-13-23-35-19(9-43-23)27-37-18(11-45-27)26-34-16(8-42-26)22(40)32-14(4-6-30-2)24-36-20(10-44-24)28-38-17(12-46-28)25-33-15(7-41-25)21(39)31-13/h7-14,29-30H,3-6H2,1-2H3,(H,31,39)(H,32,40)/t13-,14-/m0/s1
InChIKeyQVELAKVJSHTZIL-KBPBESRZSA-N
MW630.58 g/mol
LogP2.76
Rot. Bonds6

About (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

(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 (PubChem CID 46887543) has the molecular formula C28H26N10O8 and a molecular weight of 630.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46887543
Molecular FormulaC28H26N10O8
Molecular Weight630.58 g/mol
Exact Mass630.19
IUPAC Name(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
SMILESCNCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCNC)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C28H26N10O8/c1-29-5-3-13-23-35-19(9-43-23)27-37-18(11-45-27)26-34-16(8-42-26)22(40)32-14(4-6-30-2)24-36-20(10-44-24)28-38-17(12-46-28)25-33-15(7-41-25)21(39)31-13/h7-14,29-30H,3-6H2,1-2H3,(H,31,39)(H,32,40)/t13-,14-/m0/s1
InChIKeyQVELAKVJSHTZIL-KBPBESRZSA-N
XLogP2.76
TPSA238.44 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.58
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCNC)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2.
What is the InChIKey of (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?
The InChIKey is QVELAKVJSHTZIL-KBPBESRZSA-N. The full InChI is InChI=1S/C28H26N10O8/c1-29-5-3-13-23-35-19(9-43-23)27-37-18(11-45-27)26-34-16(8-42-26)22(40)32-14(4-6-30-2)24-36-20(10-44-24)28-38-17(12-46-28)25-33-15(7-41-25)21(39)31-13/h7-14,29-30H,3-6H2,1-2H3,(H,31,39)(H,32,40)/t13-,14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 630.58 g/mol, XLogP of 2.76, 6 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-(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 is sourced from PubChem (CID 46887543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).