(2R,6S)-14-hydroxy-4-[2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one

C30H30N4O5 — CID 155919213

About (2R,6S)-14-hydroxy-4-[2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one

(2R,6S)-14-hydroxy-4-[2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one (PubChem CID 155919213) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is (2R,6S)-14-hydroxy-4-[2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one.

Molecular Properties

• Compound Name: (2R,6S)-14-hydroxy-4-[2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
• PubChem CID: 155919213
• Molecular Formula: C30H30N4O5
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.22
• IUPAC Name: (2R,6S)-14-hydroxy-4-[2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
• SMILES: Cc1cccc2[nH]c(COCC(=O)N3C[C@H]4NC(=O)CCc5ccc(O)c(c5)Oc5cccc(c5)[C@@H]4C3)nc12
• InChI: InChI=1S/C30H30N4O5/c1-18-4-2-7-23-30(18)33-27(31-23)16-38-17-29(37)34-14-22-20-5-3-6-21(13-20)39-26-12-19(8-10-25(26)35)9-11-28(36)32-24(22)15-34/h2-8,10,12-13,22,24,35H,9,11,14-17H2,1H3,(H,31,33)(H,32,36)/t22-,24+/m0/s1
• InChIKey: MONSPTLVVOMPME-LADGPHEKSA-N
• XLogP: 3.94
• TPSA: 116.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-14-hydroxy-4-[2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one?

The IUPAC name of (2R,6S)-14-hydroxy-4-[2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one (CID 155919213) is (2R,6S)-14-hydroxy-4-[2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one.

What is the SMILES notation for (2R,6S)-14-hydroxy-4-[2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one?

The canonical SMILES for (2R,6S)-14-hydroxy-4-[2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one is Cc1cccc2[nH]c(COCC(=O)N3C[C@H]4NC(=O)CCc5ccc(O)c(c5)Oc5cccc(c5)[C@@H]4C3)nc12.

What is the InChIKey of (2R,6S)-14-hydroxy-4-[2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one?

The InChIKey is MONSPTLVVOMPME-LADGPHEKSA-N. The full InChI is InChI=1S/C30H30N4O5/c1-18-4-2-7-23-30(18)33-27(31-23)16-38-17-29(37)34-14-22-20-5-3-6-21(13-20)39-26-12-19(8-10-25(26)35)9-11-28(36)32-24(22)15-34/h2-8,10,12-13,22,24,35H,9,11,14-17H2,1H3,(H,31,33)(H,32,36)/t22-,24+/m0/s1.

What are the key properties of (2R,6S)-14-hydroxy-4-[2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one?

(2R,6S)-14-hydroxy-4-[2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one has a molecular weight of 526.59 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6S)-14-hydroxy-4-[2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one is sourced from PubChem (CID 155919213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).