N-[(3Z,6S,9R,12R,15R,16R)-3-ethylidene-6-[(4-hydroxyphenyl)methyl]-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-2,4,6-trimethylnonanamide

C40H63N5O8 — CID 163061604

About N-[(3Z,6S,9R,12R,15R,16R)-3-ethylidene-6-[(4-hydroxyphenyl)methyl]-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-2,4,6-trimethylnonanamide

N-[(3Z,6S,9R,12R,15R,16R)-3-ethylidene-6-[(4-hydroxyphenyl)methyl]-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-2,4,6-trimethylnonanamide (PubChem CID 163061604) has the molecular formula C40H63N5O8 and a molecular weight of 741.97 g/mol. Its IUPAC name is N-[(3Z,6S,9R,12R,15R,16R)-3-ethylidene-6-[(4-hydroxyphenyl)methyl]-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-2,4,6-trimethylnonanamide.

Molecular Properties

• Compound Name: N-[(3Z,6S,9R,12R,15R,16R)-3-ethylidene-6-[(4-hydroxyphenyl)methyl]-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-2,4,6-trimethylnonanamide
• PubChem CID: 163061604
• Molecular Formula: C40H63N5O8
• Molecular Weight: 741.97 g/mol
• Exact Mass: 741.47
• IUPAC Name: N-[(3Z,6S,9R,12R,15R,16R)-3-ethylidene-6-[(4-hydroxyphenyl)methyl]-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-2,4,6-trimethylnonanamide
• SMILES: C/C=C1\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)C(C)CC(C)CC(C)CCC)[C@@H](C)OC1=O
• InChI: InChI=1S/C40H63N5O8/c1-11-13-24(7)19-25(8)20-26(9)35(47)45-34-27(10)53-40(52)30(12-2)41-36(48)32(21-28-14-16-29(46)17-15-28)43-38(50)33(23(5)6)44-37(49)31(18-22(3)4)42-39(34)51/h12,14-17,22-27,31-34,46H,11,13,18-21H2,1-10H3,(H,41,48)(H,42,51)(H,43,50)(H,44,49)(H,45,47)/b30-12-/t24?,25?,26?,27-,31-,32+,33-,34-/m1/s1
• InChIKey: JDEKCDUJAJBUDG-QRMTXBRUSA-N
• XLogP: 4.03
• TPSA: 192.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.97
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3Z,6S,9R,12R,15R,16R)-3-ethylidene-6-[(4-hydroxyphenyl)methyl]-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-2,4,6-trimethylnonanamide?

The IUPAC name of N-[(3Z,6S,9R,12R,15R,16R)-3-ethylidene-6-[(4-hydroxyphenyl)methyl]-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-2,4,6-trimethylnonanamide (CID 163061604) is N-[(3Z,6S,9R,12R,15R,16R)-3-ethylidene-6-[(4-hydroxyphenyl)methyl]-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-2,4,6-trimethylnonanamide.

What is the SMILES notation for N-[(3Z,6S,9R,12R,15R,16R)-3-ethylidene-6-[(4-hydroxyphenyl)methyl]-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-2,4,6-trimethylnonanamide?

The canonical SMILES for N-[(3Z,6S,9R,12R,15R,16R)-3-ethylidene-6-[(4-hydroxyphenyl)methyl]-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-2,4,6-trimethylnonanamide is C/C=C1\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)C(C)CC(C)CC(C)CCC)[C@@H](C)OC1=O.

What is the InChIKey of N-[(3Z,6S,9R,12R,15R,16R)-3-ethylidene-6-[(4-hydroxyphenyl)methyl]-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-2,4,6-trimethylnonanamide?

The InChIKey is JDEKCDUJAJBUDG-QRMTXBRUSA-N. The full InChI is InChI=1S/C40H63N5O8/c1-11-13-24(7)19-25(8)20-26(9)35(47)45-34-27(10)53-40(52)30(12-2)41-36(48)32(21-28-14-16-29(46)17-15-28)43-38(50)33(23(5)6)44-37(49)31(18-22(3)4)42-39(34)51/h12,14-17,22-27,31-34,46H,11,13,18-21H2,1-10H3,(H,41,48)(H,42,51)(H,43,50)(H,44,49)(H,45,47)/b30-12-/t24?,25?,26?,27-,31-,32+,33-,34-/m1/s1.

What are the key properties of N-[(3Z,6S,9R,12R,15R,16R)-3-ethylidene-6-[(4-hydroxyphenyl)methyl]-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-2,4,6-trimethylnonanamide?

N-[(3Z,6S,9R,12R,15R,16R)-3-ethylidene-6-[(4-hydroxyphenyl)methyl]-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-2,4,6-trimethylnonanamide has a molecular weight of 741.97 g/mol, XLogP of 4.03, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3Z,6S,9R,12R,15R,16R)-3-ethylidene-6-[(4-hydroxyphenyl)methyl]-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-9-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-2,4,6-trimethylnonanamide is sourced from PubChem (CID 163061604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).