2-[(9R,12S,15S,18S,21S,24R,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-24-(3H-pyrrol-4-ylmethyl)-2,3,4,11,14,17,20,26,29,35-decazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid

C71H79F2N15O13 — CID 158466471

About 2-[(9R,12S,15S,18S,21S,24R,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-24-(3H-pyrrol-4-ylmethyl)-2,3,4,11,14,17,20,26,29,35-decazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid

2-[(9R,12S,15S,18S,21S,24R,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-24-(3H-pyrrol-4-ylmethyl)-2,3,4,11,14,17,20,26,29,35-decazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid (PubChem CID 158466471) has the molecular formula C71H79F2N15O13 and a molecular weight of 1388.50 g/mol. Its IUPAC name is 2-[(9R,12S,15S,18S,21S,24R,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-24-(3H-pyrrol-4-ylmethyl)-2,3,4,11,14,17,20,26,29,35-decazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(9R,12S,15S,18S,21S,24R,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-24-(3H-pyrrol-4-ylmethyl)-2,3,4,11,14,17,20,26,29,35-decazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid
• PubChem CID: 158466471
• Molecular Formula: C71H79F2N15O13
• Molecular Weight: 1388.50 g/mol
• Exact Mass: 1387.59
• IUPAC Name: 2-[(9R,12S,15S,18S,21S,24R,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-24-(3H-pyrrol-4-ylmethyl)-2,3,4,11,14,17,20,26,29,35-decazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@H](CC3=CN=CC3)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](C)NC(=O)[C@H](NC(C)=O)CCCc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C71H79F2N15O13/c1-38-64(94)81-58(28-44-35-76-53-19-13-46(72)31-51(44)53)68(98)82-59(29-45-36-77-54-20-14-47(73)32-52(45)54)67(97)80-56(33-62(91)92)61(90)30-43(25-42-21-23-75-34-42)65(95)83-60(27-41-11-17-50(101-4)18-12-41)69(99)87-24-6-22-71(87,3)70(100)84-57(63(74)93)26-40-9-15-49(16-10-40)88-37-48(85-86-88)7-5-8-55(66(96)78-38)79-39(2)89/h9-20,23,31-32,34-38,43,55-60,76-77H,5-8,21-22,24-30,33H2,1-4H3,(H2,74,93)(H,78,96)(H,79,89)(H,80,97)(H,81,94)(H,82,98)(H,83,95)(H,84,100)(H,91,92)/t38-,43+,55+,56-,57-,58-,59-,60-,71-/m0/s1
• InChIKey: HFURZTWAOQZYHK-ZKBNIQDBSA-N
• XLogP: 3.22
• TPSA: 405.35 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1388.50
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(9R,12S,15S,18S,21S,24R,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-24-(3H-pyrrol-4-ylmethyl)-2,3,4,11,14,17,20,26,29,35-decazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid?

The IUPAC name of 2-[(9R,12S,15S,18S,21S,24R,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-24-(3H-pyrrol-4-ylmethyl)-2,3,4,11,14,17,20,26,29,35-decazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid (CID 158466471) is 2-[(9R,12S,15S,18S,21S,24R,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-24-(3H-pyrrol-4-ylmethyl)-2,3,4,11,14,17,20,26,29,35-decazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid.

What is the SMILES notation for 2-[(9R,12S,15S,18S,21S,24R,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-24-(3H-pyrrol-4-ylmethyl)-2,3,4,11,14,17,20,26,29,35-decazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid?

The canonical SMILES for 2-[(9R,12S,15S,18S,21S,24R,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-24-(3H-pyrrol-4-ylmethyl)-2,3,4,11,14,17,20,26,29,35-decazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid is COc1ccc(C[C@@H]2NC(=O)[C@H](CC3=CN=CC3)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@H](C)NC(=O)[C@H](NC(C)=O)CCCc3cn(nn3)-c3ccc(cc3)C[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.

What is the InChIKey of 2-[(9R,12S,15S,18S,21S,24R,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-24-(3H-pyrrol-4-ylmethyl)-2,3,4,11,14,17,20,26,29,35-decazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid?

The InChIKey is HFURZTWAOQZYHK-ZKBNIQDBSA-N. The full InChI is InChI=1S/C71H79F2N15O13/c1-38-64(94)81-58(28-44-35-76-53-19-13-46(72)31-51(44)53)68(98)82-59(29-45-36-77-54-20-14-47(73)32-52(45)54)67(97)80-56(33-62(91)92)61(90)30-43(25-42-21-23-75-34-42)65(95)83-60(27-41-11-17-50(101-4)18-12-41)69(99)87-24-6-22-71(87,3)70(100)84-57(63(74)93)26-40-9-15-49(16-10-40)88-37-48(85-86-88)7-5-8-55(66(96)78-38)79-39(2)89/h9-20,23,31-32,34-38,43,55-60,76-77H,5-8,21-22,24-30,33H2,1-4H3,(H2,74,93)(H,78,96)(H,79,89)(H,80,97)(H,81,94)(H,82,98)(H,83,95)(H,84,100)(H,91,92)/t38-,43+,55+,56-,57-,58-,59-,60-,71-/m0/s1.

What are the key properties of 2-[(9R,12S,15S,18S,21S,24R,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-24-(3H-pyrrol-4-ylmethyl)-2,3,4,11,14,17,20,26,29,35-decazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid?

2-[(9R,12S,15S,18S,21S,24R,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-24-(3H-pyrrol-4-ylmethyl)-2,3,4,11,14,17,20,26,29,35-decazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid has a molecular weight of 1388.50 g/mol, XLogP of 3.22, 13 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9R,12S,15S,18S,21S,24R,27S,33S,36S)-9-acetamido-36-carbamoyl-15,18-bis[(5-fluoro-1H-indol-3-yl)methyl]-27-[(4-methoxyphenyl)methyl]-12,33-dimethyl-10,13,16,19,22,25,28,34-octaoxo-24-(3H-pyrrol-4-ylmethyl)-2,3,4,11,14,17,20,26,29,35-decazatetracyclo[36.2.2.12,5.029,33]tritetraconta-1(41),3,5(43),38(42),39-pentaen-21-yl]acetic acid is sourced from PubChem (CID 158466471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).