2-[(4S,10S,13S,34S)-34-[(2S)-butan-2-yl]-8-hydroxy-13-[(2S,3R)-4-hydroxy-3-methylbutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid

C₄₂H₅₇N₇O₁₂S — CID 158005222

About 2-[(4S,10S,13S,34S)-34-[(2S)-butan-2-yl]-8-hydroxy-13-[(2S,3R)-4-hydroxy-3-methylbutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid

2-[(4S,10S,13S,34S)-34-[(2S)-butan-2-yl]-8-hydroxy-13-[(2S,3R)-4-hydroxy-3-methylbutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid (PubChem CID 158005222) has the molecular formula C₄₂H₅₇N₇O₁₂S and a molecular weight of 884.02 g/mol. Its IUPAC name is 2-[(4S,10S,13S,34S)-34-[(2S)-butan-2-yl]-8-hydroxy-13-[(2S,3R)-4-hydroxy-3-methylbutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4S,10S,13S,34S)-34-[(2S)-butan-2-yl]-8-hydroxy-13-[(2S,3R)-4-hydroxy-3-methylbutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid
• PubChem CID: 158005222
• Molecular Formula: C₄₂H₅₇N₇O₁₂S
• Molecular Weight: 884.02 g/mol
• Exact Mass: 883.38
• IUPAC Name: 2-[(4S,10S,13S,34S)-34-[(2S)-butan-2-yl]-8-hydroxy-13-[(2S,3R)-4-hydroxy-3-methylbutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C2CC(=O)[C@H]([C@@H](C)[C@@H](C)CO)NC(=O)[C@@H]3CC(O)CN3C(=O)[C@H](CC(=O)O)CC(=O)C(CSc3[nH]c4ccccc4c3C2)NC(=O)CNC1=O
• InChI: InChI=1S/C42H57N7O12S/c1-5-20(2)36-40(60)44-15-33(54)45-29-19-62-41-27(26-8-6-7-9-28(26)46-41)10-23(38(58)43-16-34(55)47-36)11-32(53)37(22(4)21(3)18-50)48-39(59)30-14-25(51)17-49(30)42(61)24(12-31(29)52)13-35(56)57/h6-9,20-25,29-30,36-37,46,50-51H,5,10-19H2,1-4H3,(H,43,58)(H,44,60)(H,45,54)(H,47,55)(H,48,59)(H,56,57)/t20-,21-,22-,23?,24-,25?,29?,30-,36-,37-/m0/s1
• InChIKey: UZLNTFIWLGSRSB-SPTCIQNBSA-N
• XLogP: -0.59
• TPSA: 293.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.02
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,10S,13S,34S)-34-[(2S)-butan-2-yl]-8-hydroxy-13-[(2S,3R)-4-hydroxy-3-methylbutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid?

The IUPAC name of 2-[(4S,10S,13S,34S)-34-[(2S)-butan-2-yl]-8-hydroxy-13-[(2S,3R)-4-hydroxy-3-methylbutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid (CID 158005222) is 2-[(4S,10S,13S,34S)-34-[(2S)-butan-2-yl]-8-hydroxy-13-[(2S,3R)-4-hydroxy-3-methylbutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid.

What is the SMILES notation for 2-[(4S,10S,13S,34S)-34-[(2S)-butan-2-yl]-8-hydroxy-13-[(2S,3R)-4-hydroxy-3-methylbutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid?

The canonical SMILES for 2-[(4S,10S,13S,34S)-34-[(2S)-butan-2-yl]-8-hydroxy-13-[(2S,3R)-4-hydroxy-3-methylbutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C2CC(=O)[C@H]([C@@H](C)[C@@H](C)CO)NC(=O)[C@@H]3CC(O)CN3C(=O)[C@H](CC(=O)O)CC(=O)C(CSc3[nH]c4ccccc4c3C2)NC(=O)CNC1=O.

What is the InChIKey of 2-[(4S,10S,13S,34S)-34-[(2S)-butan-2-yl]-8-hydroxy-13-[(2S,3R)-4-hydroxy-3-methylbutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid?

The InChIKey is UZLNTFIWLGSRSB-SPTCIQNBSA-N. The full InChI is InChI=1S/C42H57N7O12S/c1-5-20(2)36-40(60)44-15-33(54)45-29-19-62-41-27(26-8-6-7-9-28(26)46-41)10-23(38(58)43-16-34(55)47-36)11-32(53)37(22(4)21(3)18-50)48-39(59)30-14-25(51)17-49(30)42(61)24(12-31(29)52)13-35(56)57/h6-9,20-25,29-30,36-37,46,50-51H,5,10-19H2,1-4H3,(H,43,58)(H,44,60)(H,45,54)(H,47,55)(H,48,59)(H,56,57)/t20-,21-,22-,23?,24-,25?,29?,30-,36-,37-/m0/s1.

What are the key properties of 2-[(4S,10S,13S,34S)-34-[(2S)-butan-2-yl]-8-hydroxy-13-[(2S,3R)-4-hydroxy-3-methylbutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid?

2-[(4S,10S,13S,34S)-34-[(2S)-butan-2-yl]-8-hydroxy-13-[(2S,3R)-4-hydroxy-3-methylbutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid has a molecular weight of 884.02 g/mol, XLogP of -0.59, 7 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,10S,13S,34S)-34-[(2S)-butan-2-yl]-8-hydroxy-13-[(2S,3R)-4-hydroxy-3-methylbutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid is sourced from PubChem (CID 158005222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158005222 — identifiers, structure, computed properties (public domain)

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