2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide

C59H58N14O9S6 — CID 25143188

IUPAC2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide
SMILESCCN(CC)CCOc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)NC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(N)=O)cs4)nc3-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](O)CN3C2=O)cc1
InChIInChI=1S/C59H58N14O9S6/c1-5-72(6-2)18-19-82-32-14-12-30(13-15-32)20-36-59(81)73-22-42(74)28(3)47(73)58-69-41(27-87-58)55-65-37(23-84-55)45-33(16-17-34(62-45)54-66-38(24-85-54)49(61)77)53-67-39(25-83-53)50(78)63-35(21-43(60)75)56-71-44(29(4)88-56)52(80)70-46(48(76)31-10-8-7-9-11-31)57-68-40(26-86-57)51(79)64-36/h7-17,23-28,35-36,42,46-48,74,76H,5-6,18-22H2,1-4H3,(H2,60,75)(H2,61,77)(H,63,78)(H,64,79)(H,70,80)/t28-,35-,36-,42-,46-,47-,48+/m0/s1
InChIKeyITCWHXWVEFTGEG-TURRXTNSSA-N
MW1299.60 g/mol
LogP7.40
Rot. Bonds14

About 2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide

2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide (PubChem CID 25143188) has the molecular formula C59H58N14O9S6 and a molecular weight of 1299.60 g/mol. Its IUPAC name is 2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide
PubChem CID25143188
Molecular FormulaC59H58N14O9S6
Molecular Weight1299.60 g/mol
Exact Mass1298.28
IUPAC Name2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide
SMILESCCN(CC)CCOc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)NC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(N)=O)cs4)nc3-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](O)CN3C2=O)cc1
InChIInChI=1S/C59H58N14O9S6/c1-5-72(6-2)18-19-82-32-14-12-30(13-15-32)20-36-59(81)73-22-42(74)28(3)47(73)58-69-41(27-87-58)55-65-37(23-84-55)45-33(16-17-34(62-45)54-66-38(24-85-54)49(61)77)53-67-39(25-83-53)50(78)63-35(21-43(60)75)56-71-44(29(4)88-56)52(80)70-46(48(76)31-10-8-7-9-11-31)57-68-40(26-86-57)51(79)64-36/h7-17,23-28,35-36,42,46-48,74,76H,5-6,18-22H2,1-4H3,(H2,60,75)(H2,61,77)(H,63,78)(H,64,79)(H,70,80)/t28-,35-,36-,42-,46-,47-,48+/m0/s1
InChIKeyITCWHXWVEFTGEG-TURRXTNSSA-N
XLogP7.40
TPSA336.95 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001299.60
LogP ≤ 57.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Analyze 2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide (CID 25143188) is 2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide is CCN(CC)CCOc1ccc(C[C@@H]2NC(=O)c3csc(n3)[C@H]([C@H](O)c3ccccc3)NC(=O)c3nc(sc3C)[C@H](CC(N)=O)NC(=O)c3csc(n3)-c3ccc(-c4nc(C(N)=O)cs4)nc3-c3csc(n3)-c3csc(n3)[C@@H]3[C@@H](C)[C@@H](O)CN3C2=O)cc1.
What is the InChIKey of 2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is ITCWHXWVEFTGEG-TURRXTNSSA-N. The full InChI is InChI=1S/C59H58N14O9S6/c1-5-72(6-2)18-19-82-32-14-12-30(13-15-32)20-36-59(81)73-22-42(74)28(3)47(73)58-69-41(27-87-58)55-65-37(23-84-55)45-33(16-17-34(62-45)54-66-38(24-85-54)49(61)77)53-67-39(25-83-53)50(78)63-35(21-43(60)75)56-71-44(29(4)88-56)52(80)70-46(48(76)31-10-8-7-9-11-31)57-68-40(26-86-57)51(79)64-36/h7-17,23-28,35-36,42,46-48,74,76H,5-6,18-22H2,1-4H3,(H2,60,75)(H2,61,77)(H,63,78)(H,64,79)(H,70,80)/t28-,35-,36-,42-,46-,47-,48+/m0/s1.
What are the key properties of 2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide?
2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 1299.60 g/mol, XLogP of 7.40, 14 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S,7R,8R,12S,19S,26S)-26-(2-amino-2-oxoethyl)-12-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-8-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 25143188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).