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]benzamide

C45H47N3O7 — CID 130422408

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]benzamide
SMILESCOc1cc(NC(=O)c2ccccc2)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIInChI=1S/C45H47N3O7/c1-47-18-16-29-22-37(50-3)40-25-33(29)35(47)20-27-12-14-32(15-13-27)54-39-24-31(34(26-38(39)51-4)46-45(49)28-10-8-7-9-11-28)21-36-42-30(17-19-48(36)2)23-41(52-5)43(53-6)44(42)55-40/h7-15,22-26,35-36H,16-21H2,1-6H3,(H,46,49)/t35-,36-/m0/s1
InChIKeyUSHGIOXZBLUBRW-ZPGRZCPFSA-N
MW741.89 g/mol
LogP8.41
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]benzamide

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]benzamide (PubChem CID 130422408) has the molecular formula C45H47N3O7 and a molecular weight of 741.89 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]benzamide.

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]benzamide
PubChem CID130422408
Molecular FormulaC45H47N3O7
Molecular Weight741.89 g/mol
Exact Mass741.34
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]benzamide
SMILESCOc1cc(NC(=O)c2ccccc2)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIInChI=1S/C45H47N3O7/c1-47-18-16-29-22-37(50-3)40-25-33(29)35(47)20-27-12-14-32(15-13-27)54-39-24-31(34(26-38(39)51-4)46-45(49)28-10-8-7-9-11-28)21-36-42-30(17-19-48(36)2)23-41(52-5)43(53-6)44(42)55-40/h7-15,22-26,35-36H,16-21H2,1-6H3,(H,46,49)/t35-,36-/m0/s1
InChIKeyUSHGIOXZBLUBRW-ZPGRZCPFSA-N
XLogP8.41
TPSA90.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.89
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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]benzamide 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]benzamide?
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]benzamide (CID 130422408) 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]benzamide.
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]benzamide?
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]benzamide is COc1cc(NC(=O)c2ccccc2)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]benzamide?
The InChIKey is USHGIOXZBLUBRW-ZPGRZCPFSA-N. The full InChI is InChI=1S/C45H47N3O7/c1-47-18-16-29-22-37(50-3)40-25-33(29)35(47)20-27-12-14-32(15-13-27)54-39-24-31(34(26-38(39)51-4)46-45(49)28-10-8-7-9-11-28)21-36-42-30(17-19-48(36)2)23-41(52-5)43(53-6)44(42)55-40/h7-15,22-26,35-36H,16-21H2,1-6H3,(H,46,49)/t35-,36-/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]benzamide?
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]benzamide has a molecular weight of 741.89 g/mol, XLogP of 8.41, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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]benzamide is sourced from PubChem (CID 130422408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).