2-[(3S,6S,12S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid

C67H78F2N14O15 — CID 166740098

About 2-[(3S,6S,12S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid

2-[(3S,6S,12S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid (PubChem CID 166740098) has the molecular formula C67H78F2N14O15 and a molecular weight of 1357.44 g/mol. Its IUPAC name is 2-[(3S,6S,12S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,12S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid
• PubChem CID: 166740098
• Molecular Formula: C67H78F2N14O15
• Molecular Weight: 1357.44 g/mol
• Exact Mass: 1356.57
• IUPAC Name: 2-[(3S,6S,12S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid
• SMILES: CC(=O)N[C@H]1CCCCCNC(=O)c2ccc(cc2)C[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3cc(F)ccc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C67H78F2N14O15/c1-35-59(91)74-33-55(86)78-51(27-41-32-72-47-20-16-42(68)28-46(41)47)63(95)80-52(26-40-31-73-49-29-43(69)15-19-45(40)49)64(96)81-53(30-57(88)89)61(93)75-34-56(87)79-54(25-38-11-17-44(85)18-12-38)65(97)83-23-7-21-67(83,3)66(98)82-50(58(70)90)24-37-9-13-39(14-10-37)60(92)71-22-6-4-5-8-48(62(94)76-35)77-36(2)84/h9-20,28-29,31-32,35,48,50-54,72-73,85H,4-8,21-27,30,33-34H2,1-3H3,(H2,70,90)(H,71,92)(H,74,91)(H,75,93)(H,76,94)(H,77,84)(H,78,86)(H,79,87)(H,80,95)(H,81,96)(H,82,98)(H,88,89)/t35-,48-,50-,51-,52-,53-,54-,67-/m0/s1
• InChIKey: CZGBNGNYOUSICO-WIWKKHEUSA-N
• XLogP: 0.21
• TPSA: 443.51 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.44
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	15
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-[(3S,6S,12S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,12S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid (CID 166740098) is 2-[(3S,6S,12S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,12S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,12S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid is CC(=O)N[C@H]1CCCCCNC(=O)c2ccc(cc2)C[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3cc(F)ccc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)[C@H](C)NC1=O.

What is the InChIKey of 2-[(3S,6S,12S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid?

The InChIKey is CZGBNGNYOUSICO-WIWKKHEUSA-N. The full InChI is InChI=1S/C67H78F2N14O15/c1-35-59(91)74-33-55(86)78-51(27-41-32-72-47-20-16-42(68)28-46(41)47)63(95)80-52(26-40-31-73-49-29-43(69)15-19-45(40)49)64(96)81-53(30-57(88)89)61(93)75-34-56(87)79-54(25-38-11-17-44(85)18-12-38)65(97)83-23-7-21-67(83,3)66(98)82-50(58(70)90)24-37-9-13-39(14-10-37)60(92)71-22-6-4-5-8-48(62(94)76-35)77-36(2)84/h9-20,28-29,31-32,35,48,50-54,72-73,85H,4-8,21-27,30,33-34H2,1-3H3,(H2,70,90)(H,71,92)(H,74,91)(H,75,93)(H,76,94)(H,77,84)(H,78,86)(H,79,87)(H,80,95)(H,81,96)(H,82,98)(H,88,89)/t35-,48-,50-,51-,52-,53-,54-,67-/m0/s1.

What are the key properties of 2-[(3S,6S,12S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid?

2-[(3S,6S,12S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid has a molecular weight of 1357.44 g/mol, XLogP of 0.21, 10 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,12S,18S,21S,24S,30S,33S)-33-acetamido-3-carbamoyl-24-[(5-fluoro-1H-indol-3-yl)methyl]-21-[(6-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6,30-dimethyl-5,11,14,17,20,23,26,29,32,40-decaoxo-4,10,13,16,19,22,25,28,31,39-decazatricyclo[39.2.2.06,10]pentatetraconta-1(44),41(45),42-trien-18-yl]acetic acid is sourced from PubChem (CID 166740098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).