3-[[(8S,21S)-27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl]oxy]-N,N-dimethylpropan-1-amine

C40H45N3O5 — CID 166829943

About 3-[[(8S,21S)-27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl]oxy]-N,N-dimethylpropan-1-amine

3-[[(8S,21S)-27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl]oxy]-N,N-dimethylpropan-1-amine (PubChem CID 166829943) has the molecular formula C40H45N3O5 and a molecular weight of 647.82 g/mol. Its IUPAC name is 3-[[(8S,21S)-27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl]oxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[[(8S,21S)-27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl]oxy]-N,N-dimethylpropan-1-amine
• PubChem CID: 166829943
• Molecular Formula: C40H45N3O5
• Molecular Weight: 647.82 g/mol
• Exact Mass: 647.34
• IUPAC Name: 3-[[(8S,21S)-27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl]oxy]-N,N-dimethylpropan-1-amine
• SMILES: COc1cc2c3c4c1Oc1cc5c(cc1O4)[C@H](Cc1ccc(OCCCN(C)C)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC5
• InChI: InChI=1S/C40H45N3O5/c1-41(2)15-6-18-45-33-12-9-26-20-31-30-24-36-35(22-27(30)13-16-42(31)3)47-39-37(44-5)23-28-14-17-43(4)32(38(28)40(39)48-36)19-25-7-10-29(11-8-25)46-34(33)21-26/h7-12,21-24,31-32H,6,13-20H2,1-5H3/t31-,32-/m0/s1
• InChIKey: RSOKRLYMZAFCBO-ACHIHNKUSA-N
• XLogP: 7.57
• TPSA: 55.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.82
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(8S,21S)-27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl]oxy]-N,N-dimethylpropan-1-amine?

The IUPAC name of 3-[[(8S,21S)-27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl]oxy]-N,N-dimethylpropan-1-amine (CID 166829943) is 3-[[(8S,21S)-27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl]oxy]-N,N-dimethylpropan-1-amine.

What is the SMILES notation for 3-[[(8S,21S)-27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl]oxy]-N,N-dimethylpropan-1-amine?

The canonical SMILES for 3-[[(8S,21S)-27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl]oxy]-N,N-dimethylpropan-1-amine is COc1cc2c3c4c1Oc1cc5c(cc1O4)[C@H](Cc1ccc(OCCCN(C)C)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC5.

What is the InChIKey of 3-[[(8S,21S)-27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl]oxy]-N,N-dimethylpropan-1-amine?

The InChIKey is RSOKRLYMZAFCBO-ACHIHNKUSA-N. The full InChI is InChI=1S/C40H45N3O5/c1-41(2)15-6-18-45-33-12-9-26-20-31-30-24-36-35(22-27(30)13-16-42(31)3)47-39-37(44-5)23-28-14-17-43(4)32(38(28)40(39)48-36)19-25-7-10-29(11-8-25)46-34(33)21-26/h7-12,21-24,31-32H,6,13-20H2,1-5H3/t31-,32-/m0/s1.

What are the key properties of 3-[[(8S,21S)-27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl]oxy]-N,N-dimethylpropan-1-amine?

3-[[(8S,21S)-27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl]oxy]-N,N-dimethylpropan-1-amine has a molecular weight of 647.82 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(8S,21S)-27-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-13-yl]oxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 166829943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).