methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-21-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-22-phosphonooxy-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetate

C49H65N10O18PS — CID 162083993

About methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-21-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-22-phosphonooxy-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetate

methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-21-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-22-phosphonooxy-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetate (PubChem CID 162083993) has the molecular formula C49H65N10O18PS and a molecular weight of 1145.15 g/mol. Its IUPAC name is methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-21-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-22-phosphonooxy-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-21-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-22-phosphonooxy-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetate
• PubChem CID: 162083993
• Molecular Formula: C49H65N10O18PS
• Molecular Weight: 1145.15 g/mol
• Exact Mass: 1144.39
• IUPAC Name: methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-21-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-22-phosphonooxy-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetate
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(=O)OC)NC(=O)[C@@H]2CSc3[nH]c4cc(OP(=O)(O)O)c(NC(=O)CCCN5C(=O)C=CC5=O)cc4c3C[C@H](CC1=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N2
• InChI: InChI=1S/C49H65N10O18PS/c1-6-23(3)42-34(61)14-25-13-28-27-16-30(52-36(62)9-8-12-58-39(65)10-11-40(58)66)35(77-78(73,74)75)17-29(27)55-48(28)79-22-32(53-37(63)19-51-47(71)43(24(4)7-2)56-38(64)20-50-44(25)68)45(69)54-31(18-41(67)76-5)49(72)59-21-26(60)15-33(59)46(70)57-42/h10-11,16-17,23-26,31-33,42-43,55,60H,6-9,12-15,18-22H2,1-5H3,(H,50,68)(H,51,71)(H,52,62)(H,53,63)(H,54,69)(H,56,64)(H,57,70)(H2,73,74,75)/t23-,24-,25+,26+,31-,32-,33-,42-,43-/m0/s1
• InChIKey: ZCSFLGNGUVZTBE-VXHUAYMZSA-N
• XLogP: -1.69
• TPSA: 407.54 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.15
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-21-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-22-phosphonooxy-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetate?

The IUPAC name of methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-21-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-22-phosphonooxy-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetate (CID 162083993) is methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-21-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-22-phosphonooxy-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetate.

What is the SMILES notation for methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-21-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-22-phosphonooxy-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetate?

The canonical SMILES for methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-21-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-22-phosphonooxy-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetate is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(=O)OC)NC(=O)[C@@H]2CSc3[nH]c4cc(OP(=O)(O)O)c(NC(=O)CCCN5C(=O)C=CC5=O)cc4c3C[C@H](CC1=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N2.

What is the InChIKey of methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-21-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-22-phosphonooxy-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetate?

The InChIKey is ZCSFLGNGUVZTBE-VXHUAYMZSA-N. The full InChI is InChI=1S/C49H65N10O18PS/c1-6-23(3)42-34(61)14-25-13-28-27-16-30(52-36(62)9-8-12-58-39(65)10-11-40(58)66)35(77-78(73,74)75)17-29(27)55-48(28)79-22-32(53-37(63)19-51-47(71)43(24(4)7-2)56-38(64)20-50-44(25)68)45(69)54-31(18-41(67)76-5)49(72)59-21-26(60)15-33(59)46(70)57-42/h10-11,16-17,23-26,31-33,42-43,55,60H,6-9,12-15,18-22H2,1-5H3,(H,50,68)(H,51,71)(H,52,62)(H,53,63)(H,54,69)(H,56,64)(H,57,70)(H2,73,74,75)/t23-,24-,25+,26+,31-,32-,33-,42-,43-/m0/s1.

What are the key properties of methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-21-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-22-phosphonooxy-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetate?

methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-21-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-22-phosphonooxy-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetate has a molecular weight of 1145.15 g/mol, XLogP of -1.69, 13 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-21-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-22-phosphonooxy-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetate is sourced from PubChem (CID 162083993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).