(12S,27S)-12-(2-aminoethyl)-27-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

C27H23N9O8 — CID 46887498

IUPAC(12S,27S)-12-(2-aminoethyl)-27-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
SMILESCC(C)[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCN)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C27H23N9O8/c1-11(2)19-27-35-18(10-44-27)26-34-15(9-43-26)23-30-13(5-39-23)20(37)29-12(3-4-28)22-32-17(7-41-22)25-33-16(8-42-25)24-31-14(6-40-24)21(38)36-19/h5-12,19H,3-4,28H2,1-2H3,(H,29,37)(H,36,38)/t12-,19-/m0/s1
InChIKeySZEGMVXTBASTMV-BUXKBTBVSA-N
MW601.54 g/mol
LogP3.54
Rot. Bonds3

About (12S,27S)-12-(2-aminoethyl)-27-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

(12S,27S)-12-(2-aminoethyl)-27-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 (PubChem CID 46887498) has the molecular formula C27H23N9O8 and a molecular weight of 601.54 g/mol. Its IUPAC name is (12S,27S)-12-(2-aminoethyl)-27-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.

Molecular Properties

Compound Name(12S,27S)-12-(2-aminoethyl)-27-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
PubChem CID46887498
Molecular FormulaC27H23N9O8
Molecular Weight601.54 g/mol
Exact Mass601.17
IUPAC Name(12S,27S)-12-(2-aminoethyl)-27-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
SMILESCC(C)[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCN)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C27H23N9O8/c1-11(2)19-27-35-18(10-44-27)26-34-15(9-43-26)23-30-13(5-39-23)20(37)29-12(3-4-28)22-32-17(7-41-22)25-33-16(8-42-25)24-31-14(6-40-24)21(38)36-19/h5-12,19H,3-4,28H2,1-2H3,(H,29,37)(H,36,38)/t12-,19-/m0/s1
InChIKeySZEGMVXTBASTMV-BUXKBTBVSA-N
XLogP3.54
TPSA240.40 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.54
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze (12S,27S)-12-(2-aminoethyl)-27-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 with MolForge

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CID 46887496
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Frequently Asked Questions

What is the IUPAC name of (12S,27S)-12-(2-aminoethyl)-27-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?
The IUPAC name of (12S,27S)-12-(2-aminoethyl)-27-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 46887498) is (12S,27S)-12-(2-aminoethyl)-27-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.
What is the SMILES notation for (12S,27S)-12-(2-aminoethyl)-27-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?
The canonical SMILES for (12S,27S)-12-(2-aminoethyl)-27-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 is CC(C)[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-(2-aminoethyl)-27-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?
The InChIKey is SZEGMVXTBASTMV-BUXKBTBVSA-N. The full InChI is InChI=1S/C27H23N9O8/c1-11(2)19-27-35-18(10-44-27)26-34-15(9-43-26)23-30-13(5-39-23)20(37)29-12(3-4-28)22-32-17(7-41-22)25-33-16(8-42-25)24-31-14(6-40-24)21(38)36-19/h5-12,19H,3-4,28H2,1-2H3,(H,29,37)(H,36,38)/t12-,19-/m0/s1.
What are the key properties of (12S,27S)-12-(2-aminoethyl)-27-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?
(12S,27S)-12-(2-aminoethyl)-27-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 has a molecular weight of 601.54 g/mol, XLogP of 3.54, 3 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,27S)-12-(2-aminoethyl)-27-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 is sourced from PubChem (CID 46887498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).