2-[(18S,25R,35S)-8-(4-amino-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide

C47H45N13O7S6 — CID 89016870

About 2-[(18S,25R,35S)-8-(4-amino-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide

2-[(18S,25R,35S)-8-(4-amino-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide (PubChem CID 89016870) has the molecular formula C47H45N13O7S6 and a molecular weight of 1096.36 g/mol. Its IUPAC name is 2-[(18S,25R,35S)-8-(4-amino-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[(18S,25R,35S)-8-(4-amino-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide
• PubChem CID: 89016870
• Molecular Formula: C47H45N13O7S6
• Molecular Weight: 1096.36 g/mol
• Exact Mass: 1095.19
• IUPAC Name: 2-[(18S,25R,35S)-8-(4-amino-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide
• SMILES: CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@@H](C(C)C)NC(=O)c2nc1sc2C
• InChI: InChI=1S/C47H45N13O7S6/c1-20(2)33-47-60-36(29(73-47)15-67-5)40(65)50-14-32(62)57-37(38(63)22-9-7-6-8-10-22)46-55-28(18-70-46)44-53-26(16-69-44)35-23(11-12-24(51-35)43-56-30(48)19-71-43)42-54-27(17-68-42)39(64)52-25(13-31(61)49-4)45-59-34(21(3)72-45)41(66)58-33/h6-12,16-20,25,33,37-38,63H,13-15,48H2,1-5H3,(H,49,61)(H,50,65)(H,52,64)(H,57,62)(H,58,66)/t25-,33+,37-,38-/m0/s1
• InChIKey: QEBRKKCLOFRRIJ-ROZQVGEESA-N
• XLogP: 6.89
• TPSA: 291.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1096.36
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[(18S,25R,35S)-8-(4-amino-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide?

The IUPAC name of 2-[(18S,25R,35S)-8-(4-amino-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide (CID 89016870) is 2-[(18S,25R,35S)-8-(4-amino-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide.

What is the SMILES notation for 2-[(18S,25R,35S)-8-(4-amino-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide?

The canonical SMILES for 2-[(18S,25R,35S)-8-(4-amino-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide is CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@@H](C(C)C)NC(=O)c2nc1sc2C.

What is the InChIKey of 2-[(18S,25R,35S)-8-(4-amino-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide?

The InChIKey is QEBRKKCLOFRRIJ-ROZQVGEESA-N. The full InChI is InChI=1S/C47H45N13O7S6/c1-20(2)33-47-60-36(29(73-47)15-67-5)40(65)50-14-32(62)57-37(38(63)22-9-7-6-8-10-22)46-55-28(18-70-46)44-53-26(16-69-44)35-23(11-12-24(51-35)43-56-30(48)19-71-43)42-54-27(17-68-42)39(64)52-25(13-31(61)49-4)45-59-34(21(3)72-45)41(66)58-33/h6-12,16-20,25,33,37-38,63H,13-15,48H2,1-5H3,(H,49,61)(H,50,65)(H,52,64)(H,57,62)(H,58,66)/t25-,33+,37-,38-/m0/s1.

What are the key properties of 2-[(18S,25R,35S)-8-(4-amino-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide?

2-[(18S,25R,35S)-8-(4-amino-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide has a molecular weight of 1096.36 g/mol, XLogP of 6.89, 8 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(18S,25R,35S)-8-(4-amino-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide is sourced from PubChem (CID 89016870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).