(9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-a]pyridin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone

C38H48N7O6+ — CID 158006249

About (9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-a]pyridin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone

(9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-a]pyridin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 158006249) has the molecular formula C38H48N7O6+ and a molecular weight of 698.85 g/mol. Its IUPAC name is (9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-a]pyridin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: (9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-a]pyridin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone
• PubChem CID: 158006249
• Molecular Formula: C38H48N7O6+
• Molecular Weight: 698.85 g/mol
• Exact Mass: 698.37
• IUPAC Name: (9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-a]pyridin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone
• SMILES: C=C(O)C[C@@H]1NC(=O)CNC(=O)C(CCCC[n+]2ccn3ccccc32)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)CC1=O
• InChI: InChI=1S/C38H47N7O6/c1-24(2)35-37(50)42-30(13-7-9-15-44-17-18-45-16-10-8-14-34(44)45)36(49)40-23-33(48)41-31(19-25(3)46)32(47)21-26(38(51)43(35)4)20-27-22-39-29-12-6-5-11-28(27)29/h5-6,8,10-12,14,16-18,22,24,26,30-31,35,39H,3,7,9,13,15,19-21,23H2,1-2,4H3,(H3-,40,41,42,46,48,49,50)/p+1/t26-,30?,31-,35-/m0/s1
• InChIKey: BRWYCYRHJQUGFM-ZWKKAYHDSA-O
• XLogP: 2.74
• TPSA: 168.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.85
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-a]pyridin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone?

The IUPAC name of (9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-a]pyridin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone (CID 158006249) is (9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-a]pyridin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone.

What is the SMILES notation for (9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-a]pyridin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone?

The canonical SMILES for (9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-a]pyridin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone is C=C(O)C[C@@H]1NC(=O)CNC(=O)C(CCCC[n+]2ccn3ccccc32)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)CC1=O.

What is the InChIKey of (9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-a]pyridin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone?

The InChIKey is BRWYCYRHJQUGFM-ZWKKAYHDSA-O. The full InChI is InChI=1S/C38H47N7O6/c1-24(2)35-37(50)42-30(13-7-9-15-44-17-18-45-16-10-8-14-34(44)45)36(49)40-23-33(48)41-31(19-25(3)46)32(47)21-26(38(51)43(35)4)20-27-22-39-29-12-6-5-11-28(27)29/h5-6,8,10-12,14,16-18,22,24,26,30-31,35,39H,3,7,9,13,15,19-21,23H2,1-2,4H3,(H3-,40,41,42,46,48,49,50)/p+1/t26-,30?,31-,35-/m0/s1.

What are the key properties of (9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-a]pyridin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone?

(9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-a]pyridin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 698.85 g/mol, XLogP of 2.74, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,12S,15S)-15-(2-hydroxyprop-2-enyl)-6-(4-imidazo[1,2-a]pyridin-1-ium-1-ylbutyl)-12-(1H-indol-3-ylmethyl)-10-methyl-9-propan-2-yl-1,4,7,10-tetrazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 158006249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).