(1S,8S,11S,14R,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperidin-4-ylmethyl)-6-oxa-3,10,13,16,19,22-hexazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone

C61H68N8O9 — CID 166858172

About (1S,8S,11S,14R,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperidin-4-ylmethyl)-6-oxa-3,10,13,16,19,22-hexazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone

(1S,8S,11S,14R,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperidin-4-ylmethyl)-6-oxa-3,10,13,16,19,22-hexazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone (PubChem CID 166858172) has the molecular formula C61H68N8O9 and a molecular weight of 1057.26 g/mol. Its IUPAC name is (1S,8S,11S,14R,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperidin-4-ylmethyl)-6-oxa-3,10,13,16,19,22-hexazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone.

Molecular Properties

• Compound Name: (1S,8S,11S,14R,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperidin-4-ylmethyl)-6-oxa-3,10,13,16,19,22-hexazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone
• PubChem CID: 166858172
• Molecular Formula: C61H68N8O9
• Molecular Weight: 1057.26 g/mol
• Exact Mass: 1056.51
• IUPAC Name: (1S,8S,11S,14R,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperidin-4-ylmethyl)-6-oxa-3,10,13,16,19,22-hexazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone
• SMILES: COc1cccc2[nH]cc(C[C@H]3NC(=O)[C@H](CCc4ccccc4)NC(=O)[C@@H]4COCCN4C(=O)[C@@H]4Cc5ccccc5CN4C(=O)[C@H](Cc4ccc(OCc5ccccc5)cc4)NC(=O)C(CC4CCNCC4)NC3=O)c12
• InChI: InChI=1S/C61H68N8O9/c1-76-54-18-10-17-47-55(54)45(35-63-47)33-50-58(72)65-49(31-41-25-27-62-28-26-41)57(71)67-51(32-40-19-22-46(23-20-40)78-37-42-13-6-3-7-14-42)60(74)69-36-44-16-9-8-15-43(44)34-52(69)61(75)68-29-30-77-38-53(68)59(73)64-48(56(70)66-50)24-21-39-11-4-2-5-12-39/h2-20,22-23,35,41,48-53,62-63H,21,24-34,36-38H2,1H3,(H,64,73)(H,65,72)(H,66,70)(H,67,71)/t48-,49?,50+,51-,52-,53-/m0/s1
• InChIKey: OSYBTXOZKNGLRZ-CSIJETCSSA-N
• XLogP: 4.70
• TPSA: 212.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.26
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S,8S,11S,14R,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperidin-4-ylmethyl)-6-oxa-3,10,13,16,19,22-hexazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone?

The IUPAC name of (1S,8S,11S,14R,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperidin-4-ylmethyl)-6-oxa-3,10,13,16,19,22-hexazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone (CID 166858172) is (1S,8S,11S,14R,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperidin-4-ylmethyl)-6-oxa-3,10,13,16,19,22-hexazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone.

What is the SMILES notation for (1S,8S,11S,14R,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperidin-4-ylmethyl)-6-oxa-3,10,13,16,19,22-hexazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone?

The canonical SMILES for (1S,8S,11S,14R,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperidin-4-ylmethyl)-6-oxa-3,10,13,16,19,22-hexazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone is COc1cccc2[nH]cc(C[C@H]3NC(=O)[C@H](CCc4ccccc4)NC(=O)[C@@H]4COCCN4C(=O)[C@@H]4Cc5ccccc5CN4C(=O)[C@H](Cc4ccc(OCc5ccccc5)cc4)NC(=O)C(CC4CCNCC4)NC3=O)c12.

What is the InChIKey of (1S,8S,11S,14R,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperidin-4-ylmethyl)-6-oxa-3,10,13,16,19,22-hexazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone?

The InChIKey is OSYBTXOZKNGLRZ-CSIJETCSSA-N. The full InChI is InChI=1S/C61H68N8O9/c1-76-54-18-10-17-47-55(54)45(35-63-47)33-50-58(72)65-49(31-41-25-27-62-28-26-41)57(71)67-51(32-40-19-22-46(23-20-40)78-37-42-13-6-3-7-14-42)60(74)69-36-44-16-9-8-15-43(44)34-52(69)61(75)68-29-30-77-38-53(68)59(73)64-48(56(70)66-50)24-21-39-11-4-2-5-12-39/h2-20,22-23,35,41,48-53,62-63H,21,24-34,36-38H2,1H3,(H,64,73)(H,65,72)(H,66,70)(H,67,71)/t48-,49?,50+,51-,52-,53-/m0/s1.

What are the key properties of (1S,8S,11S,14R,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperidin-4-ylmethyl)-6-oxa-3,10,13,16,19,22-hexazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone?

(1S,8S,11S,14R,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperidin-4-ylmethyl)-6-oxa-3,10,13,16,19,22-hexazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone has a molecular weight of 1057.26 g/mol, XLogP of 4.70, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8S,11S,14R,20S)-14-[(4-methoxy-1H-indol-3-yl)methyl]-11-(2-phenylethyl)-20-[(4-phenylmethoxyphenyl)methyl]-17-(piperidin-4-ylmethyl)-6-oxa-3,10,13,16,19,22-hexazatetracyclo[20.8.0.03,8.024,29]triaconta-24,26,28-triene-2,9,12,15,18,21-hexone is sourced from PubChem (CID 166858172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).