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]furan-2-carboxamide

C43H45N3O8 — CID 130422412

IUPACN-[(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]furan-2-carboxamide
SMILESCOc1cc(NC(=O)c2ccco2)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIInChI=1S/C43H45N3O8/c1-45-15-13-26-20-35(48-3)38-23-30(26)32(45)18-25-9-11-29(12-10-25)53-37-22-28(31(24-36(37)49-4)44-43(47)34-8-7-17-52-34)19-33-40-27(14-16-46(33)2)21-39(50-5)41(51-6)42(40)54-38/h7-12,17,20-24,32-33H,13-16,18-19H2,1-6H3,(H,44,47)/t32-,33-/m0/s1
InChIKeyJMXKJPZZARASHP-LQJZCPKCSA-N
MW731.85 g/mol
LogP8.01
Rot. Bonds6

About 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]furan-2-carboxamide

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]furan-2-carboxamide (PubChem CID 130422412) has the molecular formula C43H45N3O8 and a molecular weight of 731.85 g/mol. Its IUPAC name is 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]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(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]furan-2-carboxamide
PubChem CID130422412
Molecular FormulaC43H45N3O8
Molecular Weight731.85 g/mol
Exact Mass731.32
IUPAC NameN-[(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]furan-2-carboxamide
SMILESCOc1cc(NC(=O)c2ccco2)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIInChI=1S/C43H45N3O8/c1-45-15-13-26-20-35(48-3)38-23-30(26)32(45)18-25-9-11-29(12-10-25)53-37-22-28(31(24-36(37)49-4)44-43(47)34-8-7-17-52-34)19-33-40-27(14-16-46(33)2)21-39(50-5)41(51-6)42(40)54-38/h7-12,17,20-24,32-33H,13-16,18-19H2,1-6H3,(H,44,47)/t32-,33-/m0/s1
InChIKeyJMXKJPZZARASHP-LQJZCPKCSA-N
XLogP8.01
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.85
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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]furan-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]furan-2-carboxamide?
The IUPAC name of 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]furan-2-carboxamide (CID 130422412) is 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]furan-2-carboxamide.
What is the SMILES notation for 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]furan-2-carboxamide?
The canonical SMILES for 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]furan-2-carboxamide is COc1cc(NC(=O)c2ccco2)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3.
What is the InChIKey of 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]furan-2-carboxamide?
The InChIKey is JMXKJPZZARASHP-LQJZCPKCSA-N. The full InChI is InChI=1S/C43H45N3O8/c1-45-15-13-26-20-35(48-3)38-23-30(26)32(45)18-25-9-11-29(12-10-25)53-37-22-28(31(24-36(37)49-4)44-43(47)34-8-7-17-52-34)19-33-40-27(14-16-46(33)2)21-39(50-5)41(51-6)42(40)54-38/h7-12,17,20-24,32-33H,13-16,18-19H2,1-6H3,(H,44,47)/t32-,33-/m0/s1.
What are the key properties of 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]furan-2-carboxamide?
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]furan-2-carboxamide has a molecular weight of 731.85 g/mol, XLogP of 8.01, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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]furan-2-carboxamide is sourced from PubChem (CID 130422412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).