(3R,9S,12S,18S,21S,23S,28S)-9-[2-(1H-imidazol-5-ylmethylamino)ethyl]-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone

C50H61N11O6 — CID 88941858

About (3R,9S,12S,18S,21S,23S,28S)-9-[2-(1H-imidazol-5-ylmethylamino)ethyl]-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone

(3R,9S,12S,18S,21S,23S,28S)-9-[2-(1H-imidazol-5-ylmethylamino)ethyl]-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone (PubChem CID 88941858) has the molecular formula C50H61N11O6 and a molecular weight of 912.11 g/mol. Its IUPAC name is (3R,9S,12S,18S,21S,23S,28S)-9-[2-(1H-imidazol-5-ylmethylamino)ethyl]-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone.

Molecular Properties

• Compound Name: (3R,9S,12S,18S,21S,23S,28S)-9-[2-(1H-imidazol-5-ylmethylamino)ethyl]-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone
• PubChem CID: 88941858
• Molecular Formula: C50H61N11O6
• Molecular Weight: 912.11 g/mol
• Exact Mass: 911.48
• IUPAC Name: (3R,9S,12S,18S,21S,23S,28S)-9-[2-(1H-imidazol-5-ylmethylamino)ethyl]-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone
• SMILES: O=C1NC2(CCCC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCNCc2cnc[nH]2)C(=O)N2CCC[C@@H]2C(=O)N2[C@@H](C[C@@H]3CCCC[C@@H]32)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C50H61N11O6/c62-44-39(22-31-25-53-36-13-4-2-11-34(31)36)58-49(67)50(18-7-8-19-50)59-45(63)40(23-32-26-54-37-14-5-3-12-35(32)37)57-46(64)43-24-30-10-1-6-15-41(30)61(43)48(66)42-16-9-21-60(42)47(65)38(56-44)17-20-51-27-33-28-52-29-55-33/h2-5,11-14,25-26,28-30,38-43,51,53-54H,1,6-10,15-24,27H2,(H,52,55)(H,56,62)(H,57,64)(H,58,67)(H,59,63)/t30-,38-,39-,40-,41-,42+,43-/m0/s1
• InChIKey: MJQJTFILPJWEDH-HUGQBFGCSA-N
• XLogP: 3.39
• TPSA: 229.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.11
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,9S,12S,18S,21S,23S,28S)-9-[2-(1H-imidazol-5-ylmethylamino)ethyl]-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone?

The IUPAC name of (3R,9S,12S,18S,21S,23S,28S)-9-[2-(1H-imidazol-5-ylmethylamino)ethyl]-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone (CID 88941858) is (3R,9S,12S,18S,21S,23S,28S)-9-[2-(1H-imidazol-5-ylmethylamino)ethyl]-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone.

What is the SMILES notation for (3R,9S,12S,18S,21S,23S,28S)-9-[2-(1H-imidazol-5-ylmethylamino)ethyl]-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone?

The canonical SMILES for (3R,9S,12S,18S,21S,23S,28S)-9-[2-(1H-imidazol-5-ylmethylamino)ethyl]-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone is O=C1NC2(CCCC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCNCc2cnc[nH]2)C(=O)N2CCC[C@@H]2C(=O)N2[C@@H](C[C@@H]3CCCC[C@@H]32)C(=O)N[C@H]1Cc1c[nH]c2ccccc12.

What is the InChIKey of (3R,9S,12S,18S,21S,23S,28S)-9-[2-(1H-imidazol-5-ylmethylamino)ethyl]-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone?

The InChIKey is MJQJTFILPJWEDH-HUGQBFGCSA-N. The full InChI is InChI=1S/C50H61N11O6/c62-44-39(22-31-25-53-36-13-4-2-11-34(31)36)58-49(67)50(18-7-8-19-50)59-45(63)40(23-32-26-54-37-14-5-3-12-35(32)37)57-46(64)43-24-30-10-1-6-15-41(30)61(43)48(66)42-16-9-21-60(42)47(65)38(56-44)17-20-51-27-33-28-52-29-55-33/h2-5,11-14,25-26,28-30,38-43,51,53-54H,1,6-10,15-24,27H2,(H,52,55)(H,56,62)(H,57,64)(H,58,67)(H,59,63)/t30-,38-,39-,40-,41-,42+,43-/m0/s1.

What are the key properties of (3R,9S,12S,18S,21S,23S,28S)-9-[2-(1H-imidazol-5-ylmethylamino)ethyl]-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone?

(3R,9S,12S,18S,21S,23S,28S)-9-[2-(1H-imidazol-5-ylmethylamino)ethyl]-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone has a molecular weight of 912.11 g/mol, XLogP of 3.39, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,9S,12S,18S,21S,23S,28S)-9-[2-(1H-imidazol-5-ylmethylamino)ethyl]-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone is sourced from PubChem (CID 88941858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).