(4-chlorophenyl)-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10,33-diazaheptacyclo[24.2.2.13,7.16,10.19,13.119,23.017,32]tetratriaconta-1(28),3,5,7(34),13,15,17(32),19,21,23(31),26,29-dodecaen-33-yl]methanone

C44H44ClN3O7 — CID 145016754

IUPAC(4-chlorophenyl)-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10,33-diazaheptacyclo[24.2.2.13,7.16,10.19,13.119,23.017,32]tetratriaconta-1(28),3,5,7(34),13,15,17(32),19,21,23(31),26,29-dodecaen-33-yl]methanone
SMILESCNCCc1cc(OC)c2cc1CCc1ccc(cc1)Oc1cc3c(cc1OC)N(C(=O)c1ccc(Cl)cc1)N1CCc4cc(OC)c(OC)c(c4[C@@H]1C3)O2
InChIInChI=1S/C44H44ClN3O7/c1-46-18-16-29-21-36(50-2)39-22-28(29)9-6-26-7-14-33(15-8-26)54-38-24-31-20-35-41-30(23-40(52-4)42(53-5)43(41)55-39)17-19-47(35)48(34(31)25-37(38)51-3)44(49)27-10-12-32(45)13-11-27/h7-8,10-15,21-25,35,46H,6,9,16-20H2,1-5H3/t35-/m0/s1
InChIKeyXVJALDKVOULFBT-DHUJRADRSA-N
MW762.30 g/mol
LogP8.54
Rot. Bonds8

About (4-chlorophenyl)-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10,33-diazaheptacyclo[24.2.2.13,7.16,10.19,13.119,23.017,32]tetratriaconta-1(28),3,5,7(34),13,15,17(32),19,21,23(31),26,29-dodecaen-33-yl]methanone

(4-chlorophenyl)-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10,33-diazaheptacyclo[24.2.2.13,7.16,10.19,13.119,23.017,32]tetratriaconta-1(28),3,5,7(34),13,15,17(32),19,21,23(31),26,29-dodecaen-33-yl]methanone (PubChem CID 145016754) has the molecular formula C44H44ClN3O7 and a molecular weight of 762.30 g/mol. Its IUPAC name is (4-chlorophenyl)-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10,33-diazaheptacyclo[24.2.2.13,7.16,10.19,13.119,23.017,32]tetratriaconta-1(28),3,5,7(34),13,15,17(32),19,21,23(31),26,29-dodecaen-33-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10,33-diazaheptacyclo[24.2.2.13,7.16,10.19,13.119,23.017,32]tetratriaconta-1(28),3,5,7(34),13,15,17(32),19,21,23(31),26,29-dodecaen-33-yl]methanone
PubChem CID145016754
Molecular FormulaC44H44ClN3O7
Molecular Weight762.30 g/mol
Exact Mass761.29
IUPAC Name(4-chlorophenyl)-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10,33-diazaheptacyclo[24.2.2.13,7.16,10.19,13.119,23.017,32]tetratriaconta-1(28),3,5,7(34),13,15,17(32),19,21,23(31),26,29-dodecaen-33-yl]methanone
SMILESCNCCc1cc(OC)c2cc1CCc1ccc(cc1)Oc1cc3c(cc1OC)N(C(=O)c1ccc(Cl)cc1)N1CCc4cc(OC)c(OC)c(c4[C@@H]1C3)O2
InChIInChI=1S/C44H44ClN3O7/c1-46-18-16-29-21-36(50-2)39-22-28(29)9-6-26-7-14-33(15-8-26)54-38-24-31-20-35-41-30(23-40(52-4)42(53-5)43(41)55-39)17-19-47(35)48(34(31)25-37(38)51-3)44(49)27-10-12-32(45)13-11-27/h7-8,10-15,21-25,35,46H,6,9,16-20H2,1-5H3/t35-/m0/s1
InChIKeyXVJALDKVOULFBT-DHUJRADRSA-N
XLogP8.54
TPSA90.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.30
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4-chlorophenyl)-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10,33-diazaheptacyclo[24.2.2.13,7.16,10.19,13.119,23.017,32]tetratriaconta-1(28),3,5,7(34),13,15,17(32),19,21,23(31),26,29-dodecaen-33-yl]methanone with MolForge

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Related Compounds

[(9S)-4,15,20-trimethoxy-10-methyl-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-16-yl] nitrite
CID 137444803
(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
2,2-dimethyl-N-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10-azahexacyclo[24.2.2.13,7.19,13.119,23.017,32]tritriaconta-1(28),3,5,7(33),13,15,17(32),19,21,23(31),26,29-dodecaen-6-yl]propanamide
CID 145016753
[(11S,25S)-4,5,16,31-tetramethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-37-yl]-thiophen-2-ylmethanone
CID 130422770
[(14S)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-34-yl]-thiophen-2-ylmethanone
CID 137444892
[(1S,14S)-34-(2-chlorobenzoyl)-9,20,25-trimethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-21-yl] benzoate
CID 137444791
[(14S)-34-(2-chlorobenzoyl)-9,20,25-trimethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-21-yl] benzoate
CID 130422389
[(11S,25S)-37-(2-chlorobenzoyl)-5,16,31-trimethoxy-26-methyl-2,18-dioxa-10,26,37-triazaoctacyclo[23.6.2.219,22.13,7.110,14.113,17.029,33.011,38]octatriaconta-1(31),3(38),4,6,13(36),14,16,19,21,29,32,34-dodecaen-4-yl] benzoate
CID 130422347
morpholin-4-yl-[(1S,14S)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-34-yl]methanone
CID 137444812
CID 157040375
CID 157040375
(1S,14S)-11-[(2,4-dichlorophenyl)sulfonylmethyl]-9,20,21-trimethoxy-15,25,30-trimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaene
CID 158484698
2,4-dichloro-N-[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]benzenesulfinamide
CID 130422858

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10,33-diazaheptacyclo[24.2.2.13,7.16,10.19,13.119,23.017,32]tetratriaconta-1(28),3,5,7(34),13,15,17(32),19,21,23(31),26,29-dodecaen-33-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10,33-diazaheptacyclo[24.2.2.13,7.16,10.19,13.119,23.017,32]tetratriaconta-1(28),3,5,7(34),13,15,17(32),19,21,23(31),26,29-dodecaen-33-yl]methanone (CID 145016754) is (4-chlorophenyl)-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10,33-diazaheptacyclo[24.2.2.13,7.16,10.19,13.119,23.017,32]tetratriaconta-1(28),3,5,7(34),13,15,17(32),19,21,23(31),26,29-dodecaen-33-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10,33-diazaheptacyclo[24.2.2.13,7.16,10.19,13.119,23.017,32]tetratriaconta-1(28),3,5,7(34),13,15,17(32),19,21,23(31),26,29-dodecaen-33-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10,33-diazaheptacyclo[24.2.2.13,7.16,10.19,13.119,23.017,32]tetratriaconta-1(28),3,5,7(34),13,15,17(32),19,21,23(31),26,29-dodecaen-33-yl]methanone is CNCCc1cc(OC)c2cc1CCc1ccc(cc1)Oc1cc3c(cc1OC)N(C(=O)c1ccc(Cl)cc1)N1CCc4cc(OC)c(OC)c(c4[C@@H]1C3)O2.
What is the InChIKey of (4-chlorophenyl)-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10,33-diazaheptacyclo[24.2.2.13,7.16,10.19,13.119,23.017,32]tetratriaconta-1(28),3,5,7(34),13,15,17(32),19,21,23(31),26,29-dodecaen-33-yl]methanone?
The InChIKey is XVJALDKVOULFBT-DHUJRADRSA-N. The full InChI is InChI=1S/C44H44ClN3O7/c1-46-18-16-29-21-36(50-2)39-22-28(29)9-6-26-7-14-33(15-8-26)54-38-24-31-20-35-41-30(23-40(52-4)42(53-5)43(41)55-39)17-19-47(35)48(34(31)25-37(38)51-3)44(49)27-10-12-32(45)13-11-27/h7-8,10-15,21-25,35,46H,6,9,16-20H2,1-5H3/t35-/m0/s1.
What are the key properties of (4-chlorophenyl)-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10,33-diazaheptacyclo[24.2.2.13,7.16,10.19,13.119,23.017,32]tetratriaconta-1(28),3,5,7(34),13,15,17(32),19,21,23(31),26,29-dodecaen-33-yl]methanone?
(4-chlorophenyl)-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10,33-diazaheptacyclo[24.2.2.13,7.16,10.19,13.119,23.017,32]tetratriaconta-1(28),3,5,7(34),13,15,17(32),19,21,23(31),26,29-dodecaen-33-yl]methanone has a molecular weight of 762.30 g/mol, XLogP of 8.54, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(9S)-4,15,16,20-tetramethoxy-22-[2-(methylamino)ethyl]-2,18-dioxa-10,33-diazaheptacyclo[24.2.2.13,7.16,10.19,13.119,23.017,32]tetratriaconta-1(28),3,5,7(34),13,15,17(32),19,21,23(31),26,29-dodecaen-33-yl]methanone is sourced from PubChem (CID 145016754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).