N-[(1S,14R)-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]hex-5-ynamide

C44H49N3O7 — CID 177389345

IUPACN-[(1S,14R)-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]hex-5-ynamide
SMILESC#CCCCC(=O)Nc1cc(OC)c2cc1C[C@@H]1c3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)CCN(C)[C@H]4Cc3ccc(cc3)O2)CCN1C
InChIInChI=1S/C44H49N3O7/c1-8-9-10-11-41(48)45-33-26-37(50-5)38-24-30(33)21-35-42-29(17-19-47(35)3)23-40(51-6)43(52-7)44(42)54-39-25-32-28(22-36(39)49-4)16-18-46(2)34(32)20-27-12-14-31(53-38)15-13-27/h1,12-15,22-26,34-35H,9-11,16-21H2,2-7H3,(H,45,48)/t34-,35+/m0/s1
InChIKeyBZFZVWJETHGCAA-OIDHKYIRSA-N
MW731.89 g/mol
LogP7.90
Rot. Bonds8

About N-[(1S,14R)-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]hex-5-ynamide

N-[(1S,14R)-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]hex-5-ynamide (PubChem CID 177389345) has the molecular formula C44H49N3O7 and a molecular weight of 731.89 g/mol. Its IUPAC name is N-[(1S,14R)-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]hex-5-ynamide.

Molecular Properties

Compound NameN-[(1S,14R)-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]hex-5-ynamide
PubChem CID177389345
Molecular FormulaC44H49N3O7
Molecular Weight731.89 g/mol
Exact Mass731.36
IUPAC NameN-[(1S,14R)-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]hex-5-ynamide
SMILESC#CCCCC(=O)Nc1cc(OC)c2cc1C[C@@H]1c3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)CCN(C)[C@H]4Cc3ccc(cc3)O2)CCN1C
InChIInChI=1S/C44H49N3O7/c1-8-9-10-11-41(48)45-33-26-37(50-5)38-24-30(33)21-35-42-29(17-19-47(35)3)23-40(51-6)43(52-7)44(42)54-39-25-32-28(22-36(39)49-4)16-18-46(2)34(32)20-27-12-14-31(53-38)15-13-27/h1,12-15,22-26,34-35H,9-11,16-21H2,2-7H3,(H,45,48)/t34-,35+/m0/s1
InChIKeyBZFZVWJETHGCAA-OIDHKYIRSA-N
XLogP7.90
TPSA90.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.89
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(1S,14R)-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]hex-5-ynamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,14R)-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]hex-5-ynamide?
The IUPAC name of N-[(1S,14R)-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]hex-5-ynamide (CID 177389345) is N-[(1S,14R)-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]hex-5-ynamide.
What is the SMILES notation for N-[(1S,14R)-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]hex-5-ynamide?
The canonical SMILES for N-[(1S,14R)-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]hex-5-ynamide is C#CCCCC(=O)Nc1cc(OC)c2cc1C[C@@H]1c3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)CCN(C)[C@H]4Cc3ccc(cc3)O2)CCN1C.
What is the InChIKey of N-[(1S,14R)-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]hex-5-ynamide?
The InChIKey is BZFZVWJETHGCAA-OIDHKYIRSA-N. The full InChI is InChI=1S/C44H49N3O7/c1-8-9-10-11-41(48)45-33-26-37(50-5)38-24-30(33)21-35-42-29(17-19-47(35)3)23-40(51-6)43(52-7)44(42)54-39-25-32-28(22-36(39)49-4)16-18-46(2)34(32)20-27-12-14-31(53-38)15-13-27/h1,12-15,22-26,34-35H,9-11,16-21H2,2-7H3,(H,45,48)/t34-,35+/m0/s1.
What are the key properties of N-[(1S,14R)-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]hex-5-ynamide?
N-[(1S,14R)-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]hex-5-ynamide has a molecular weight of 731.89 g/mol, XLogP of 7.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,14R)-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]hex-5-ynamide is sourced from PubChem (CID 177389345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).