15,24,33-tris[2-(diethylamino)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid

C51H57N11O2S3 — CID 136731577

IUPAC15,24,33-tris[2-(diethylamino)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid
SMILESCCN(CC)CCSc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(SCCN(CC)CC)cc41)-c1ccc(SCCN(CC)CC)cc1-3)c1ccc(C(=O)O)cc21
InChIInChI=1S/C51H57N11O2S3/c1-7-60(8-2)21-24-65-32-14-18-36-40(28-32)49-55-44(36)53-47-39-27-31(51(63)64)13-17-35(39)43(52-47)54-48-41-29-33(66-25-22-61(9-3)10-4)15-19-37(41)45(56-48)58-50-42-30-34(67-26-23-62(11-5)12-6)16-20-38(42)46(57-49)59-50/h13-20,27-30H,7-12,21-26H2,1-6H3,(H,63,64)(H2,52,53,54,55,56,57,58,59)
InChIKeyPFRKHXSSANLEKQ-UHFFFAOYSA-N
MW952.29 g/mol
LogP10.87
Rot. Bonds19

About 15,24,33-tris[2-(diethylamino)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid

15,24,33-tris[2-(diethylamino)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid (PubChem CID 136731577) has the molecular formula C51H57N11O2S3 and a molecular weight of 952.29 g/mol. Its IUPAC name is 15,24,33-tris[2-(diethylamino)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid.

Molecular Properties

Compound Name15,24,33-tris[2-(diethylamino)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid
PubChem CID136731577
Molecular FormulaC51H57N11O2S3
Molecular Weight952.29 g/mol
Exact Mass951.39
IUPAC Name15,24,33-tris[2-(diethylamino)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid
SMILESCCN(CC)CCSc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(SCCN(CC)CC)cc41)-c1ccc(SCCN(CC)CC)cc1-3)c1ccc(C(=O)O)cc21
InChIInChI=1S/C51H57N11O2S3/c1-7-60(8-2)21-24-65-32-14-18-36-40(28-32)49-55-44(36)53-47-39-27-31(51(63)64)13-17-35(39)43(52-47)54-48-41-29-33(66-25-22-61(9-3)10-4)15-19-37(41)45(56-48)58-50-42-30-34(67-26-23-62(11-5)12-6)16-20-38(42)46(57-49)59-50/h13-20,27-30H,7-12,21-26H2,1-6H3,(H,63,64)(H2,52,53,54,55,56,57,58,59)
InChIKeyPFRKHXSSANLEKQ-UHFFFAOYSA-N
XLogP10.87
TPSA155.94 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.29
LogP ≤ 510.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 15,24,33-tris[2-(diethylamino)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,24,33-tris[2-(diethylamino)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid?
The IUPAC name of 15,24,33-tris[2-(diethylamino)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid (CID 136731577) is 15,24,33-tris[2-(diethylamino)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid.
What is the SMILES notation for 15,24,33-tris[2-(diethylamino)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid?
The canonical SMILES for 15,24,33-tris[2-(diethylamino)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid is CCN(CC)CCSc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(SCCN(CC)CC)cc41)-c1ccc(SCCN(CC)CC)cc1-3)c1ccc(C(=O)O)cc21.
What is the InChIKey of 15,24,33-tris[2-(diethylamino)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid?
The InChIKey is PFRKHXSSANLEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57N11O2S3/c1-7-60(8-2)21-24-65-32-14-18-36-40(28-32)49-55-44(36)53-47-39-27-31(51(63)64)13-17-35(39)43(52-47)54-48-41-29-33(66-25-22-61(9-3)10-4)15-19-37(41)45(56-48)58-50-42-30-34(67-26-23-62(11-5)12-6)16-20-38(42)46(57-49)59-50/h13-20,27-30H,7-12,21-26H2,1-6H3,(H,63,64)(H2,52,53,54,55,56,57,58,59).
What are the key properties of 15,24,33-tris[2-(diethylamino)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid?
15,24,33-tris[2-(diethylamino)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid has a molecular weight of 952.29 g/mol, XLogP of 10.87, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 15,24,33-tris[2-(diethylamino)ethylsulfanyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6-carboxylic acid is sourced from PubChem (CID 136731577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).