(4-chlorophenyl)-[(1S,16S)-5,6,24,35-tetramethoxy-3,15,28-trimethyl-8,22-dioxa-15,27,28-triazaheptacyclo[21.5.3.29,12.218,21.02,7.011,16.026,30]pentatriaconta-2(7),3,5,9(35),10,12(34),18,20,23,25,30,32-dodecaen-27-yl]methanone

C44H44ClN3O7 — CID 137444770

About (4-chlorophenyl)-[(1S,16S)-5,6,24,35-tetramethoxy-3,15,28-trimethyl-8,22-dioxa-15,27,28-triazaheptacyclo[21.5.3.29,12.218,21.02,7.011,16.026,30]pentatriaconta-2(7),3,5,9(35),10,12(34),18,20,23,25,30,32-dodecaen-27-yl]methanone

(4-chlorophenyl)-[(1S,16S)-5,6,24,35-tetramethoxy-3,15,28-trimethyl-8,22-dioxa-15,27,28-triazaheptacyclo[21.5.3.29,12.218,21.02,7.011,16.026,30]pentatriaconta-2(7),3,5,9(35),10,12(34),18,20,23,25,30,32-dodecaen-27-yl]methanone (PubChem CID 137444770) has the molecular formula C44H44ClN3O7 and a molecular weight of 762.30 g/mol. Its IUPAC name is (4-chlorophenyl)-[(1S,16S)-5,6,24,35-tetramethoxy-3,15,28-trimethyl-8,22-dioxa-15,27,28-triazaheptacyclo[21.5.3.29,12.218,21.02,7.011,16.026,30]pentatriaconta-2(7),3,5,9(35),10,12(34),18,20,23,25,30,32-dodecaen-27-yl]methanone.

Molecular Properties

• Compound Name: (4-chlorophenyl)-[(1S,16S)-5,6,24,35-tetramethoxy-3,15,28-trimethyl-8,22-dioxa-15,27,28-triazaheptacyclo[21.5.3.29,12.218,21.02,7.011,16.026,30]pentatriaconta-2(7),3,5,9(35),10,12(34),18,20,23,25,30,32-dodecaen-27-yl]methanone
• PubChem CID: 137444770
• Molecular Formula: C44H44ClN3O7
• Molecular Weight: 762.30 g/mol
• Exact Mass: 761.29
• IUPAC Name: (4-chlorophenyl)-[(1S,16S)-5,6,24,35-tetramethoxy-3,15,28-trimethyl-8,22-dioxa-15,27,28-triazaheptacyclo[21.5.3.29,12.218,21.02,7.011,16.026,30]pentatriaconta-2(7),3,5,9(35),10,12(34),18,20,23,25,30,32-dodecaen-27-yl]methanone
• SMILES: COc1cc2c3cc1Oc1ccc(cc1)C[C@H]1c4cc(c(OC)cc4CCN1C)Oc1c(OC)c(OC)cc(C)c1[C@H](C3)N(C)N2C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C44H44ClN3O7/c1-25-18-40(52-6)42(53-7)43-41(25)35-20-29-22-38(37(51-5)24-33(29)48(47(35)3)44(49)27-10-12-30(45)13-11-27)54-31-14-8-26(9-15-31)19-34-32-23-39(55-43)36(50-4)21-28(32)16-17-46(34)2/h8-15,18,21-24,34-35H,16-17,19-20H2,1-7H3/t34-,35-/m0/s1
• InChIKey: JZYSHYVRVFQTFW-PXLJZGITSA-N
• XLogP: 9.14
• TPSA: 82.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.30
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(1S,16S)-5,6,24,35-tetramethoxy-3,15,28-trimethyl-8,22-dioxa-15,27,28-triazaheptacyclo[21.5.3.29,12.218,21.02,7.011,16.026,30]pentatriaconta-2(7),3,5,9(35),10,12(34),18,20,23,25,30,32-dodecaen-27-yl]methanone?

The IUPAC name of (4-chlorophenyl)-[(1S,16S)-5,6,24,35-tetramethoxy-3,15,28-trimethyl-8,22-dioxa-15,27,28-triazaheptacyclo[21.5.3.29,12.218,21.02,7.011,16.026,30]pentatriaconta-2(7),3,5,9(35),10,12(34),18,20,23,25,30,32-dodecaen-27-yl]methanone (CID 137444770) is (4-chlorophenyl)-[(1S,16S)-5,6,24,35-tetramethoxy-3,15,28-trimethyl-8,22-dioxa-15,27,28-triazaheptacyclo[21.5.3.29,12.218,21.02,7.011,16.026,30]pentatriaconta-2(7),3,5,9(35),10,12(34),18,20,23,25,30,32-dodecaen-27-yl]methanone.

What is the SMILES notation for (4-chlorophenyl)-[(1S,16S)-5,6,24,35-tetramethoxy-3,15,28-trimethyl-8,22-dioxa-15,27,28-triazaheptacyclo[21.5.3.29,12.218,21.02,7.011,16.026,30]pentatriaconta-2(7),3,5,9(35),10,12(34),18,20,23,25,30,32-dodecaen-27-yl]methanone?

The canonical SMILES for (4-chlorophenyl)-[(1S,16S)-5,6,24,35-tetramethoxy-3,15,28-trimethyl-8,22-dioxa-15,27,28-triazaheptacyclo[21.5.3.29,12.218,21.02,7.011,16.026,30]pentatriaconta-2(7),3,5,9(35),10,12(34),18,20,23,25,30,32-dodecaen-27-yl]methanone is COc1cc2c3cc1Oc1ccc(cc1)C[C@H]1c4cc(c(OC)cc4CCN1C)Oc1c(OC)c(OC)cc(C)c1[C@H](C3)N(C)N2C(=O)c1ccc(Cl)cc1.

What is the InChIKey of (4-chlorophenyl)-[(1S,16S)-5,6,24,35-tetramethoxy-3,15,28-trimethyl-8,22-dioxa-15,27,28-triazaheptacyclo[21.5.3.29,12.218,21.02,7.011,16.026,30]pentatriaconta-2(7),3,5,9(35),10,12(34),18,20,23,25,30,32-dodecaen-27-yl]methanone?

The InChIKey is JZYSHYVRVFQTFW-PXLJZGITSA-N. The full InChI is InChI=1S/C44H44ClN3O7/c1-25-18-40(52-6)42(53-7)43-41(25)35-20-29-22-38(37(51-5)24-33(29)48(47(35)3)44(49)27-10-12-30(45)13-11-27)54-31-14-8-26(9-15-31)19-34-32-23-39(55-43)36(50-4)21-28(32)16-17-46(34)2/h8-15,18,21-24,34-35H,16-17,19-20H2,1-7H3/t34-,35-/m0/s1.

What are the key properties of (4-chlorophenyl)-[(1S,16S)-5,6,24,35-tetramethoxy-3,15,28-trimethyl-8,22-dioxa-15,27,28-triazaheptacyclo[21.5.3.29,12.218,21.02,7.011,16.026,30]pentatriaconta-2(7),3,5,9(35),10,12(34),18,20,23,25,30,32-dodecaen-27-yl]methanone?

(4-chlorophenyl)-[(1S,16S)-5,6,24,35-tetramethoxy-3,15,28-trimethyl-8,22-dioxa-15,27,28-triazaheptacyclo[21.5.3.29,12.218,21.02,7.011,16.026,30]pentatriaconta-2(7),3,5,9(35),10,12(34),18,20,23,25,30,32-dodecaen-27-yl]methanone has a molecular weight of 762.30 g/mol, XLogP of 9.14, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl)-[(1S,16S)-5,6,24,35-tetramethoxy-3,15,28-trimethyl-8,22-dioxa-15,27,28-triazaheptacyclo[21.5.3.29,12.218,21.02,7.011,16.026,30]pentatriaconta-2(7),3,5,9(35),10,12(34),18,20,23,25,30,32-dodecaen-27-yl]methanone is sourced from PubChem (CID 137444770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).