(16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(3S)-piperidine-3-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione

C35H46N8O7 — CID 131900963

About (16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(3S)-piperidine-3-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione

(16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(3S)-piperidine-3-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione (PubChem CID 131900963) has the molecular formula C35H46N8O7 and a molecular weight of 690.80 g/mol. Its IUPAC name is (16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(3S)-piperidine-3-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione.

Molecular Properties

• Compound Name: (16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(3S)-piperidine-3-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione
• PubChem CID: 131900963
• Molecular Formula: C35H46N8O7
• Molecular Weight: 690.80 g/mol
• Exact Mass: 690.35
• IUPAC Name: (16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(3S)-piperidine-3-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione
• SMILES: COc1cc2ccc1OCCn1cc(nn1)CCN(C(=O)[C@H]1CCCNC1)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc1ccccc1)NC2=O
• InChI: InChI=1S/C35H46N8O7/c1-23(44)31-34(47)37-14-16-42(35(48)26-9-6-13-36-21-26)15-12-27-22-43(41-40-27)17-18-50-29-11-10-25(20-30(29)49-2)32(45)38-28(33(46)39-31)19-24-7-4-3-5-8-24/h3-5,7-8,10-11,20,22-23,26,28,31,36,44H,6,9,12-19,21H2,1-2H3,(H,37,47)(H,38,45)(H,39,46)/t23-,26+,28-,31+/m1/s1
• InChIKey: TXDDMFOTUGPNCD-IYMVXDABSA-N
• XLogP: 0.07
• TPSA: 189.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.80
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(3S)-piperidine-3-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione?

The IUPAC name of (16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(3S)-piperidine-3-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione (CID 131900963) is (16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(3S)-piperidine-3-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione.

What is the SMILES notation for (16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(3S)-piperidine-3-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione?

The canonical SMILES for (16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(3S)-piperidine-3-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione is COc1cc2ccc1OCCn1cc(nn1)CCN(C(=O)[C@H]1CCCNC1)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc1ccccc1)NC2=O.

What is the InChIKey of (16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(3S)-piperidine-3-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione?

The InChIKey is TXDDMFOTUGPNCD-IYMVXDABSA-N. The full InChI is InChI=1S/C35H46N8O7/c1-23(44)31-34(47)37-14-16-42(35(48)26-9-6-13-36-21-26)15-12-27-22-43(41-40-27)17-18-50-29-11-10-25(20-30(29)49-2)32(45)38-28(33(46)39-31)19-24-7-4-3-5-8-24/h3-5,7-8,10-11,20,22-23,26,28,31,36,44H,6,9,12-19,21H2,1-2H3,(H,37,47)(H,38,45)(H,39,46)/t23-,26+,28-,31+/m1/s1.

What are the key properties of (16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(3S)-piperidine-3-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione?

(16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(3S)-piperidine-3-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione has a molecular weight of 690.80 g/mol, XLogP of 0.07, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(3S)-piperidine-3-carbonyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione is sourced from PubChem (CID 131900963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).