(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-[(4-phenylphenyl)methylamino]-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

C28H34N2O4 — CID 25170155

IUPAC(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-[(4-phenylphenyl)methylamino]-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(NCc3ccc(-c4ccccc4)cc3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C28H34N2O4/c1-18-9-14-24-19(2)25(31)30(26-28(24)23(18)15-16-27(3,32-26)33-34-28)29-17-20-10-12-22(13-11-20)21-7-5-4-6-8-21/h4-8,10-13,18-19,23-24,26,29H,9,14-17H2,1-3H3/t18-,19-,23+,24+,26-,27-,28-/m1/s1
InChIKeyNCAMFZHGFDTAPJ-ZZVFUPHRSA-N
MW462.59 g/mol
LogP5.05
Rot. Bonds4

About (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-[(4-phenylphenyl)methylamino]-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-[(4-phenylphenyl)methylamino]-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (PubChem CID 25170155) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-[(4-phenylphenyl)methylamino]-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.

Molecular Properties

Compound Name(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-[(4-phenylphenyl)methylamino]-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
PubChem CID25170155
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-[(4-phenylphenyl)methylamino]-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(NCc3ccc(-c4ccccc4)cc3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C28H34N2O4/c1-18-9-14-24-19(2)25(31)30(26-28(24)23(18)15-16-27(3,32-26)33-34-28)29-17-20-10-12-22(13-11-20)21-7-5-4-6-8-21/h4-8,10-13,18-19,23-24,26,29H,9,14-17H2,1-3H3/t18-,19-,23+,24+,26-,27-,28-/m1/s1
InChIKeyNCAMFZHGFDTAPJ-ZZVFUPHRSA-N
XLogP5.05
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-[(4-phenylphenyl)methylamino]-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-[(4-phenylphenyl)methylamino]-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The IUPAC name of (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-[(4-phenylphenyl)methylamino]-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (CID 25170155) is (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-[(4-phenylphenyl)methylamino]-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.
What is the SMILES notation for (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-[(4-phenylphenyl)methylamino]-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The canonical SMILES for (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-[(4-phenylphenyl)methylamino]-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(NCc3ccc(-c4ccccc4)cc3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4.
What is the InChIKey of (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-[(4-phenylphenyl)methylamino]-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The InChIKey is NCAMFZHGFDTAPJ-ZZVFUPHRSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-18-9-14-24-19(2)25(31)30(26-28(24)23(18)15-16-27(3,32-26)33-34-28)29-17-20-10-12-22(13-11-20)21-7-5-4-6-8-21/h4-8,10-13,18-19,23-24,26,29H,9,14-17H2,1-3H3/t18-,19-,23+,24+,26-,27-,28-/m1/s1.
What are the key properties of (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-[(4-phenylphenyl)methylamino]-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-[(4-phenylphenyl)methylamino]-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one has a molecular weight of 462.59 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-[(4-phenylphenyl)methylamino]-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is sourced from PubChem (CID 25170155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).