2-[(3S,6S,12S,15S,18S,21S,24S,30S)-3-carbamoyl-21-[2-(5-fluoro-1H-indol-3-yl)ethyl]-24-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid

C68H77F2N15O14 — CID 166740192

About 2-[(3S,6S,12S,15S,18S,21S,24S,30S)-3-carbamoyl-21-[2-(5-fluoro-1H-indol-3-yl)ethyl]-24-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid

2-[(3S,6S,12S,15S,18S,21S,24S,30S)-3-carbamoyl-21-[2-(5-fluoro-1H-indol-3-yl)ethyl]-24-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid (PubChem CID 166740192) has the molecular formula C68H77F2N15O14 and a molecular weight of 1366.45 g/mol. Its IUPAC name is 2-[(3S,6S,12S,15S,18S,21S,24S,30S)-3-carbamoyl-21-[2-(5-fluoro-1H-indol-3-yl)ethyl]-24-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,12S,15S,18S,21S,24S,30S)-3-carbamoyl-21-[2-(5-fluoro-1H-indol-3-yl)ethyl]-24-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid
• PubChem CID: 166740192
• Molecular Formula: C68H77F2N15O14
• Molecular Weight: 1366.45 g/mol
• Exact Mass: 1365.57
• IUPAC Name: 2-[(3S,6S,12S,15S,18S,21S,24S,30S)-3-carbamoyl-21-[2-(5-fluoro-1H-indol-3-yl)ethyl]-24-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid
• SMILES: C[C@@H]1NC(=O)CCCC(=O)NCc2ccc(cc2)C[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC1=O
• InChI: InChI=1S/C68H77F2N15O14/c1-36-61(93)76-34-58(89)79-52(25-41-32-74-49-20-15-43(70)27-47(41)49)63(95)80-50(18-13-40-31-73-48-19-14-42(69)26-46(40)48)62(94)82-54(29-59(90)91)65(97)81-53(28-44-33-72-35-77-44)64(96)83-55(24-38-11-16-45(86)17-12-38)66(98)85-22-4-21-68(85,2)67(99)84-51(60(71)92)23-37-7-9-39(10-8-37)30-75-56(87)5-3-6-57(88)78-36/h7-12,14-17,19-20,26-27,31-33,35-36,50-55,73-74,86H,3-6,13,18,21-25,28-30,34H2,1-2H3,(H2,71,92)(H,72,77)(H,75,87)(H,76,93)(H,78,88)(H,79,89)(H,80,95)(H,81,97)(H,82,94)(H,83,96)(H,84,99)(H,90,91)/t36-,50-,51-,52-,53-,54-,55-,68-/m0/s1
• InChIKey: DMSVJDJXFYDJML-DGKNFZLKSA-N
• XLogP: 0.93
• TPSA: 443.09 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1366.45
LogP ≤ 5	0.93
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,15S,18S,21S,24S,30S)-3-carbamoyl-21-[2-(5-fluoro-1H-indol-3-yl)ethyl]-24-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,12S,15S,18S,21S,24S,30S)-3-carbamoyl-21-[2-(5-fluoro-1H-indol-3-yl)ethyl]-24-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid (CID 166740192) is 2-[(3S,6S,12S,15S,18S,21S,24S,30S)-3-carbamoyl-21-[2-(5-fluoro-1H-indol-3-yl)ethyl]-24-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,12S,15S,18S,21S,24S,30S)-3-carbamoyl-21-[2-(5-fluoro-1H-indol-3-yl)ethyl]-24-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,12S,15S,18S,21S,24S,30S)-3-carbamoyl-21-[2-(5-fluoro-1H-indol-3-yl)ethyl]-24-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid is C[C@@H]1NC(=O)CCCC(=O)NCc2ccc(cc2)C[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC1=O.

What is the InChIKey of 2-[(3S,6S,12S,15S,18S,21S,24S,30S)-3-carbamoyl-21-[2-(5-fluoro-1H-indol-3-yl)ethyl]-24-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid?

The InChIKey is DMSVJDJXFYDJML-DGKNFZLKSA-N. The full InChI is InChI=1S/C68H77F2N15O14/c1-36-61(93)76-34-58(89)79-52(25-41-32-74-49-20-15-43(70)27-47(41)49)63(95)80-50(18-13-40-31-73-48-19-14-42(69)26-46(40)48)62(94)82-54(29-59(90)91)65(97)81-53(28-44-33-72-35-77-44)64(96)83-55(24-38-11-16-45(86)17-12-38)66(98)85-22-4-21-68(85,2)67(99)84-51(60(71)92)23-37-7-9-39(10-8-37)30-75-56(87)5-3-6-57(88)78-36/h7-12,14-17,19-20,26-27,31-33,35-36,50-55,73-74,86H,3-6,13,18,21-25,28-30,34H2,1-2H3,(H2,71,92)(H,72,77)(H,75,87)(H,76,93)(H,78,88)(H,79,89)(H,80,95)(H,81,97)(H,82,94)(H,83,96)(H,84,99)(H,90,91)/t36-,50-,51-,52-,53-,54-,55-,68-/m0/s1.

What are the key properties of 2-[(3S,6S,12S,15S,18S,21S,24S,30S)-3-carbamoyl-21-[2-(5-fluoro-1H-indol-3-yl)ethyl]-24-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid?

2-[(3S,6S,12S,15S,18S,21S,24S,30S)-3-carbamoyl-21-[2-(5-fluoro-1H-indol-3-yl)ethyl]-24-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid has a molecular weight of 1366.45 g/mol, XLogP of 0.93, 12 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,12S,15S,18S,21S,24S,30S)-3-carbamoyl-21-[2-(5-fluoro-1H-indol-3-yl)ethyl]-24-[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-6,30-dimethyl-5,11,14,17,20,23,26,29,32,36-decaoxo-4,10,13,16,19,22,25,28,31,37-decazatricyclo[37.2.2.06,10]tritetraconta-1(42),39(43),40-trien-18-yl]acetic acid is sourced from PubChem (CID 166740192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).