(1R,14S)-N-(1-adamantyl)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6-carboxamide

C48H55N3O6 — CID 177273519

About (1R,14S)-N-(1-adamantyl)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6-carboxamide

(1R,14S)-N-(1-adamantyl)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6-carboxamide (PubChem CID 177273519) has the molecular formula C48H55N3O6 and a molecular weight of 769.98 g/mol. Its IUPAC name is (1R,14S)-N-(1-adamantyl)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6-carboxamide.

Molecular Properties

• Compound Name: (1R,14S)-N-(1-adamantyl)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6-carboxamide
• PubChem CID: 177273519
• Molecular Formula: C48H55N3O6
• Molecular Weight: 769.98 g/mol
• Exact Mass: 769.41
• IUPAC Name: (1R,14S)-N-(1-adamantyl)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6-carboxamide
• SMILES: COc1cc2c3cc1Oc1c(OC)c(CO)cc4c1[C@H](Cc1ccc(cc1)Oc1cc(ccc1C(=O)NC15CC6CC(CC(C6)C1)C5)C[C@H]3N(C)CC2)N(C)CC4
• InChI: InChI=1S/C48H55N3O6/c1-50-13-11-33-22-42(54-3)43-23-38(33)39(50)19-29-7-10-37(47(53)49-48-24-30-15-31(25-48)17-32(16-30)26-48)41(20-29)56-36-8-5-28(6-9-36)18-40-44-34(12-14-51(40)2)21-35(27-52)45(55-4)46(44)57-43/h5-10,20-23,30-32,39-40,52H,11-19,24-27H2,1-4H3,(H,49,53)/t30?,31?,32?,39-,40+,48?/m1/s1
• InChIKey: CBEBGBIAUNDPBP-VUTBWSCYSA-N
• XLogP: 8.34
• TPSA: 92.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.98
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,14S)-N-(1-adamantyl)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6-carboxamide?

The IUPAC name of (1R,14S)-N-(1-adamantyl)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6-carboxamide (CID 177273519) is (1R,14S)-N-(1-adamantyl)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6-carboxamide.

What is the SMILES notation for (1R,14S)-N-(1-adamantyl)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6-carboxamide?

The canonical SMILES for (1R,14S)-N-(1-adamantyl)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6-carboxamide is COc1cc2c3cc1Oc1c(OC)c(CO)cc4c1[C@H](Cc1ccc(cc1)Oc1cc(ccc1C(=O)NC15CC6CC(CC(C6)C1)C5)C[C@H]3N(C)CC2)N(C)CC4.

What is the InChIKey of (1R,14S)-N-(1-adamantyl)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6-carboxamide?

The InChIKey is CBEBGBIAUNDPBP-VUTBWSCYSA-N. The full InChI is InChI=1S/C48H55N3O6/c1-50-13-11-33-22-42(54-3)43-23-38(33)39(50)19-29-7-10-37(47(53)49-48-24-30-15-31(25-48)17-32(16-30)26-48)41(20-29)56-36-8-5-28(6-9-36)18-40-44-34(12-14-51(40)2)21-35(27-52)45(55-4)46(44)57-43/h5-10,20-23,30-32,39-40,52H,11-19,24-27H2,1-4H3,(H,49,53)/t30?,31?,32?,39-,40+,48?/m1/s1.

What are the key properties of (1R,14S)-N-(1-adamantyl)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6-carboxamide?

(1R,14S)-N-(1-adamantyl)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6-carboxamide has a molecular weight of 769.98 g/mol, XLogP of 8.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,14S)-N-(1-adamantyl)-20-(hydroxymethyl)-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6-carboxamide is sourced from PubChem (CID 177273519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).