(1S,22R)-17-methoxy-5-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol

C25H24N2O3 — CID 91423053

About (1S,22R)-17-methoxy-5-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol

(1S,22R)-17-methoxy-5-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol (PubChem CID 91423053) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is (1S,22R)-17-methoxy-5-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol.

Molecular Properties

• Compound Name: (1S,22R)-17-methoxy-5-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol
• PubChem CID: 91423053
• Molecular Formula: C25H24N2O3
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.18
• IUPAC Name: (1S,22R)-17-methoxy-5-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol
• SMILES: COc1ccc2c3c1OC1c4nc5ccccc5c(C)c4CC4(O)[C@@H](C2)NCC[C@]314
• InChI: InChI=1S/C25H24N2O3/c1-13-15-5-3-4-6-17(15)27-21-16(13)12-25(28)19-11-14-7-8-18(29-2)22-20(14)24(25,9-10-26-19)23(21)30-22/h3-8,19,23,26,28H,9-12H2,1-2H3/t19-,23?,24+,25?/m1/s1
• InChIKey: UIGXBIBYTZRERH-GBSWYXOSSA-N
• XLogP: 3.13
• TPSA: 63.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,22R)-17-methoxy-5-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol?

The IUPAC name of (1S,22R)-17-methoxy-5-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol (CID 91423053) is (1S,22R)-17-methoxy-5-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol.

What is the SMILES notation for (1S,22R)-17-methoxy-5-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol?

The canonical SMILES for (1S,22R)-17-methoxy-5-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol is COc1ccc2c3c1OC1c4nc5ccccc5c(C)c4CC4(O)[C@@H](C2)NCC[C@]314.

What is the InChIKey of (1S,22R)-17-methoxy-5-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol?

The InChIKey is UIGXBIBYTZRERH-GBSWYXOSSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-13-15-5-3-4-6-17(15)27-21-16(13)12-25(28)19-11-14-7-8-18(29-2)22-20(14)24(25,9-10-26-19)23(21)30-22/h3-8,19,23,26,28H,9-12H2,1-2H3/t19-,23?,24+,25?/m1/s1.

What are the key properties of (1S,22R)-17-methoxy-5-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol?

(1S,22R)-17-methoxy-5-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol has a molecular weight of 400.48 g/mol, XLogP of 3.13, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,22R)-17-methoxy-5-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol is sourced from PubChem (CID 91423053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).