2-[(1S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-16-[(4-hydroxy-2-methylsulfanyl-1H-indol-3-yl)methyl]-2,5,11,14,17,20,23-heptaoxo-3,6,12,15,18,21,24,27-octazatricyclo[24.1.1.06,10]octacos-26(28)-en-4-yl]acetamide

C40H56N10O12S — CID 146653718

About 2-[(1S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-16-[(4-hydroxy-2-methylsulfanyl-1H-indol-3-yl)methyl]-2,5,11,14,17,20,23-heptaoxo-3,6,12,15,18,21,24,27-octazatricyclo[24.1.1.06,10]octacos-26(28)-en-4-yl]acetamide

2-[(1S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-16-[(4-hydroxy-2-methylsulfanyl-1H-indol-3-yl)methyl]-2,5,11,14,17,20,23-heptaoxo-3,6,12,15,18,21,24,27-octazatricyclo[24.1.1.06,10]octacos-26(28)-en-4-yl]acetamide (PubChem CID 146653718) has the molecular formula C40H56N10O12S and a molecular weight of 901.01 g/mol. Its IUPAC name is 2-[(1S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-16-[(4-hydroxy-2-methylsulfanyl-1H-indol-3-yl)methyl]-2,5,11,14,17,20,23-heptaoxo-3,6,12,15,18,21,24,27-octazatricyclo[24.1.1.06,10]octacos-26(28)-en-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(1S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-16-[(4-hydroxy-2-methylsulfanyl-1H-indol-3-yl)methyl]-2,5,11,14,17,20,23-heptaoxo-3,6,12,15,18,21,24,27-octazatricyclo[24.1.1.06,10]octacos-26(28)-en-4-yl]acetamide
• PubChem CID: 146653718
• Molecular Formula: C40H56N10O12S
• Molecular Weight: 901.01 g/mol
• Exact Mass: 900.38
• IUPAC Name: 2-[(1S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-16-[(4-hydroxy-2-methylsulfanyl-1H-indol-3-yl)methyl]-2,5,11,14,17,20,23-heptaoxo-3,6,12,15,18,21,24,27-octazatricyclo[24.1.1.06,10]octacos-26(28)-en-4-yl]acetamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2c(SC)[nH]c3cccc(O)c23)NC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(CC(N)=O)NC(=O)[C@@H]2C=C(CNC1=O)N2
• InChI: InChI=1S/C40H56N10O12S/c1-5-17(2)32-37(60)42-13-19-9-23(44-19)35(58)46-25(12-29(41)55)40(62)50-15-20(52)10-26(50)36(59)49-33(18(3)28(54)16-51)38(61)45-24(34(57)43-14-30(56)48-32)11-21-31-22(47-39(21)63-4)7-6-8-27(31)53/h6-9,17-18,20,23-26,28,32-33,44,47,51-54H,5,10-16H2,1-4H3,(H2,41,55)(H,42,60)(H,43,57)(H,45,61)(H,46,58)(H,48,56)(H,49,59)/t17-,18-,20+,23-,24+,25?,26-,28-,32-,33-/m0/s1
• InChIKey: FZPZSQDCWDGDHS-MPBNIUPQSA-N
• XLogP: -3.95
• TPSA: 346.74 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.01
LogP ≤ 5	-3.95
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-16-[(4-hydroxy-2-methylsulfanyl-1H-indol-3-yl)methyl]-2,5,11,14,17,20,23-heptaoxo-3,6,12,15,18,21,24,27-octazatricyclo[24.1.1.06,10]octacos-26(28)-en-4-yl]acetamide?

The IUPAC name of 2-[(1S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-16-[(4-hydroxy-2-methylsulfanyl-1H-indol-3-yl)methyl]-2,5,11,14,17,20,23-heptaoxo-3,6,12,15,18,21,24,27-octazatricyclo[24.1.1.06,10]octacos-26(28)-en-4-yl]acetamide (CID 146653718) is 2-[(1S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-16-[(4-hydroxy-2-methylsulfanyl-1H-indol-3-yl)methyl]-2,5,11,14,17,20,23-heptaoxo-3,6,12,15,18,21,24,27-octazatricyclo[24.1.1.06,10]octacos-26(28)-en-4-yl]acetamide.

What is the SMILES notation for 2-[(1S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-16-[(4-hydroxy-2-methylsulfanyl-1H-indol-3-yl)methyl]-2,5,11,14,17,20,23-heptaoxo-3,6,12,15,18,21,24,27-octazatricyclo[24.1.1.06,10]octacos-26(28)-en-4-yl]acetamide?

The canonical SMILES for 2-[(1S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-16-[(4-hydroxy-2-methylsulfanyl-1H-indol-3-yl)methyl]-2,5,11,14,17,20,23-heptaoxo-3,6,12,15,18,21,24,27-octazatricyclo[24.1.1.06,10]octacos-26(28)-en-4-yl]acetamide is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2c(SC)[nH]c3cccc(O)c23)NC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(CC(N)=O)NC(=O)[C@@H]2C=C(CNC1=O)N2.

What is the InChIKey of 2-[(1S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-16-[(4-hydroxy-2-methylsulfanyl-1H-indol-3-yl)methyl]-2,5,11,14,17,20,23-heptaoxo-3,6,12,15,18,21,24,27-octazatricyclo[24.1.1.06,10]octacos-26(28)-en-4-yl]acetamide?

The InChIKey is FZPZSQDCWDGDHS-MPBNIUPQSA-N. The full InChI is InChI=1S/C40H56N10O12S/c1-5-17(2)32-37(60)42-13-19-9-23(44-19)35(58)46-25(12-29(41)55)40(62)50-15-20(52)10-26(50)36(59)49-33(18(3)28(54)16-51)38(61)45-24(34(57)43-14-30(56)48-32)11-21-31-22(47-39(21)63-4)7-6-8-27(31)53/h6-9,17-18,20,23-26,28,32-33,44,47,51-54H,5,10-16H2,1-4H3,(H2,41,55)(H,42,60)(H,43,57)(H,45,61)(H,46,58)(H,48,56)(H,49,59)/t17-,18-,20+,23-,24+,25?,26-,28-,32-,33-/m0/s1.

What are the key properties of 2-[(1S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-16-[(4-hydroxy-2-methylsulfanyl-1H-indol-3-yl)methyl]-2,5,11,14,17,20,23-heptaoxo-3,6,12,15,18,21,24,27-octazatricyclo[24.1.1.06,10]octacos-26(28)-en-4-yl]acetamide?

2-[(1S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-16-[(4-hydroxy-2-methylsulfanyl-1H-indol-3-yl)methyl]-2,5,11,14,17,20,23-heptaoxo-3,6,12,15,18,21,24,27-octazatricyclo[24.1.1.06,10]octacos-26(28)-en-4-yl]acetamide has a molecular weight of 901.01 g/mol, XLogP of -3.95, 10 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-16-[(4-hydroxy-2-methylsulfanyl-1H-indol-3-yl)methyl]-2,5,11,14,17,20,23-heptaoxo-3,6,12,15,18,21,24,27-octazatricyclo[24.1.1.06,10]octacos-26(28)-en-4-yl]acetamide is sourced from PubChem (CID 146653718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).