2-[(1R,4S,8R,10S,13S,16R,34S)-22-[6-[(2-aminooxyacetyl)amino]hexoxy]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

C47H70N12O15S — CID 90065453

About 2-[(1R,4S,8R,10S,13S,16R,34S)-22-[6-[(2-aminooxyacetyl)amino]hexoxy]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

2-[(1R,4S,8R,10S,13S,16R,34S)-22-[6-[(2-aminooxyacetyl)amino]hexoxy]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide (PubChem CID 90065453) has the molecular formula C47H70N12O15S and a molecular weight of 1075.21 g/mol. Its IUPAC name is 2-[(1R,4S,8R,10S,13S,16R,34S)-22-[6-[(2-aminooxyacetyl)amino]hexoxy]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,4S,8R,10S,13S,16R,34S)-22-[6-[(2-aminooxyacetyl)amino]hexoxy]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
• PubChem CID: 90065453
• Molecular Formula: C47H70N12O15S
• Molecular Weight: 1075.21 g/mol
• Exact Mass: 1074.48
• IUPAC Name: 2-[(1R,4S,8R,10S,13S,16R,34S)-22-[6-[(2-aminooxyacetyl)amino]hexoxy]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]2Cc3c([nH]c4cc(OCCCCCCNC(=O)CON)ccc34)SC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2
• InChI: InChI=1S/C47H70N12O15S/c1-4-23(2)39-44(70)52-17-36(64)53-32-22-75-46-28(27-10-9-26(14-29(27)56-46)73-12-8-6-5-7-11-50-38(66)21-74-49)15-30(41(67)51-18-37(65)57-39)54-45(71)40(24(3)34(62)20-60)58-43(69)33-13-25(61)19-59(33)47(72)31(16-35(48)63)55-42(32)68/h9-10,14,23-25,30-34,39-40,56,60-62H,4-8,11-13,15-22,49H2,1-3H3,(H2,48,63)(H,50,66)(H,51,67)(H,52,70)(H,53,64)(H,54,71)(H,55,68)(H,57,65)(H,58,69)/t23-,24-,25+,30+,31-,32-,33-,34-,39-,40-/m0/s1
• InChIKey: HHAVXUAIGVSRRM-HCYZCSRZSA-N
• XLogP: -4.70
• TPSA: 417.16 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.21
LogP ≤ 5	-4.70
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,8R,10S,13S,16R,34S)-22-[6-[(2-aminooxyacetyl)amino]hexoxy]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?

The IUPAC name of 2-[(1R,4S,8R,10S,13S,16R,34S)-22-[6-[(2-aminooxyacetyl)amino]hexoxy]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide (CID 90065453) is 2-[(1R,4S,8R,10S,13S,16R,34S)-22-[6-[(2-aminooxyacetyl)amino]hexoxy]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide.

What is the SMILES notation for 2-[(1R,4S,8R,10S,13S,16R,34S)-22-[6-[(2-aminooxyacetyl)amino]hexoxy]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?

The canonical SMILES for 2-[(1R,4S,8R,10S,13S,16R,34S)-22-[6-[(2-aminooxyacetyl)amino]hexoxy]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]2Cc3c([nH]c4cc(OCCCCCCNC(=O)CON)ccc34)SC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2.

What is the InChIKey of 2-[(1R,4S,8R,10S,13S,16R,34S)-22-[6-[(2-aminooxyacetyl)amino]hexoxy]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?

The InChIKey is HHAVXUAIGVSRRM-HCYZCSRZSA-N. The full InChI is InChI=1S/C47H70N12O15S/c1-4-23(2)39-44(70)52-17-36(64)53-32-22-75-46-28(27-10-9-26(14-29(27)56-46)73-12-8-6-5-7-11-50-38(66)21-74-49)15-30(41(67)51-18-37(65)57-39)54-45(71)40(24(3)34(62)20-60)58-43(69)33-13-25(61)19-59(33)47(72)31(16-35(48)63)55-42(32)68/h9-10,14,23-25,30-34,39-40,56,60-62H,4-8,11-13,15-22,49H2,1-3H3,(H2,48,63)(H,50,66)(H,51,67)(H,52,70)(H,53,64)(H,54,71)(H,55,68)(H,57,65)(H,58,69)/t23-,24-,25+,30+,31-,32-,33-,34-,39-,40-/m0/s1.

What are the key properties of 2-[(1R,4S,8R,10S,13S,16R,34S)-22-[6-[(2-aminooxyacetyl)amino]hexoxy]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide?

2-[(1R,4S,8R,10S,13S,16R,34S)-22-[6-[(2-aminooxyacetyl)amino]hexoxy]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide has a molecular weight of 1075.21 g/mol, XLogP of -4.70, 17 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,8R,10S,13S,16R,34S)-22-[6-[(2-aminooxyacetyl)amino]hexoxy]-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide is sourced from PubChem (CID 90065453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).