(14S)-9,20,25-trimethoxy-15,30-dimethyl-11-nitro-21-phenylmethoxy-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-dodecaene

C44H45N3O8 — CID 130422383

About (14S)-9,20,25-trimethoxy-15,30-dimethyl-11-nitro-21-phenylmethoxy-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-dodecaene

(14S)-9,20,25-trimethoxy-15,30-dimethyl-11-nitro-21-phenylmethoxy-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-dodecaene (PubChem CID 130422383) has the molecular formula C44H45N3O8 and a molecular weight of 743.86 g/mol. Its IUPAC name is (14S)-9,20,25-trimethoxy-15,30-dimethyl-11-nitro-21-phenylmethoxy-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-dodecaene.

Molecular Properties

• Compound Name: (14S)-9,20,25-trimethoxy-15,30-dimethyl-11-nitro-21-phenylmethoxy-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-dodecaene
• PubChem CID: 130422383
• Molecular Formula: C44H45N3O8
• Molecular Weight: 743.86 g/mol
• Exact Mass: 743.32
• IUPAC Name: (14S)-9,20,25-trimethoxy-15,30-dimethyl-11-nitro-21-phenylmethoxy-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-dodecaene
• SMILES: COc1cc([N+](=O)[O-])c2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OCc3ccccc3)c(OC)cc3c1[C@H](C2)N(C)CC3
• InChI: InChI=1S/C44H45N3O8/c1-45-17-15-29-21-37(50-3)40-24-33(29)35(45)19-27-11-13-32(14-12-27)54-39-23-31(34(47(48)49)25-38(39)51-4)20-36-42-30(16-18-46(36)2)22-41(52-5)43(44(42)55-40)53-26-28-9-7-6-8-10-28/h6-14,21-25,35-36H,15-20,26H2,1-5H3/t35?,36-/m0/s1
• InChIKey: VQZLLZGBWUTYES-UHBYFKDRSA-N
• XLogP: 8.64
• TPSA: 105.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.86
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (14S)-9,20,25-trimethoxy-15,30-dimethyl-11-nitro-21-phenylmethoxy-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-dodecaene?

The IUPAC name of (14S)-9,20,25-trimethoxy-15,30-dimethyl-11-nitro-21-phenylmethoxy-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-dodecaene (CID 130422383) is (14S)-9,20,25-trimethoxy-15,30-dimethyl-11-nitro-21-phenylmethoxy-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-dodecaene.

What is the SMILES notation for (14S)-9,20,25-trimethoxy-15,30-dimethyl-11-nitro-21-phenylmethoxy-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-dodecaene?

The canonical SMILES for (14S)-9,20,25-trimethoxy-15,30-dimethyl-11-nitro-21-phenylmethoxy-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-dodecaene is COc1cc([N+](=O)[O-])c2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OCc3ccccc3)c(OC)cc3c1[C@H](C2)N(C)CC3.

What is the InChIKey of (14S)-9,20,25-trimethoxy-15,30-dimethyl-11-nitro-21-phenylmethoxy-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-dodecaene?

The InChIKey is VQZLLZGBWUTYES-UHBYFKDRSA-N. The full InChI is InChI=1S/C44H45N3O8/c1-45-17-15-29-21-37(50-3)40-24-33(29)35(45)19-27-11-13-32(14-12-27)54-39-23-31(34(47(48)49)25-38(39)51-4)20-36-42-30(16-18-46(36)2)22-41(52-5)43(44(42)55-40)53-26-28-9-7-6-8-10-28/h6-14,21-25,35-36H,15-20,26H2,1-5H3/t35?,36-/m0/s1.

What are the key properties of (14S)-9,20,25-trimethoxy-15,30-dimethyl-11-nitro-21-phenylmethoxy-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-dodecaene?

(14S)-9,20,25-trimethoxy-15,30-dimethyl-11-nitro-21-phenylmethoxy-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-dodecaene has a molecular weight of 743.86 g/mol, XLogP of 8.64, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-9,20,25-trimethoxy-15,30-dimethyl-11-nitro-21-phenylmethoxy-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-dodecaene is sourced from PubChem (CID 130422383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).