ethane;(1S,2R,14R,22R)-N,N,2,17,23-pentamethyl-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-5-amine;(1S,2R,14R,22R)-N,2,17,23-tetramethyl-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-5-amine

C59H72N6O2 — CID 158822215

About ethane;(1S,2R,14R,22R)-N,N,2,17,23-pentamethyl-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-5-amine;(1S,2R,14R,22R)-N,2,17,23-tetramethyl-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-5-amine

ethane;(1S,2R,14R,22R)-N,N,2,17,23-pentamethyl-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-5-amine;(1S,2R,14R,22R)-N,2,17,23-tetramethyl-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-5-amine (PubChem CID 158822215) has the molecular formula C59H72N6O2 and a molecular weight of 897.27 g/mol. Its IUPAC name is ethane;(1S,2R,14R,22R)-N,N,2,17,23-pentamethyl-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-5-amine;(1S,2R,14R,22R)-N,2,17,23-tetramethyl-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-5-amine.

Molecular Properties

• Compound Name: ethane;(1S,2R,14R,22R)-N,N,2,17,23-pentamethyl-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-5-amine;(1S,2R,14R,22R)-N,2,17,23-tetramethyl-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-5-amine
• PubChem CID: 158822215
• Molecular Formula: C59H72N6O2
• Molecular Weight: 897.27 g/mol
• Exact Mass: 896.57
• IUPAC Name: ethane;(1S,2R,14R,22R)-N,N,2,17,23-pentamethyl-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-5-amine;(1S,2R,14R,22R)-N,2,17,23-tetramethyl-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-5-amine
• SMILES: CC.CC.CNc1c2c(nc3ccccc13)[C@@H]1Oc3c(C)ccc4c3[C@@]13CCN(C)[C@H](C4)[C@]3(C)C2.Cc1ccc2c3c1O[C@H]1c4nc5ccccc5c(N(C)C)c4C[C@@]4(C)[C@@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C28H31N3O.C27H29N3O.2C2H6/c1-16-10-11-17-14-21-27(2)15-19-23(29-20-9-7-6-8-18(20)24(19)30(3)4)26-28(27,12-13-31(21)5)22(17)25(16)32-26;1-15-9-10-16-13-20-26(2)14-18-22(28-3)17-7-5-6-8-19(17)29-23(18)25-27(26,11-12-30(20)4)21(16)24(15)31-25;2*1-2/h6-11,21,26H,12-15H2,1-5H3;5-10,20,25H,11-14H2,1-4H3,(H,28,29);2*1-2H3/t21-,26+,27+,28+;20-,25+,26+,27+;;/m11../s1
• InChIKey: IWAABPRAEKMRNQ-ZSJSPCFOSA-N
• XLogP: 11.63
• TPSA: 65.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.27
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethane;(1S,2R,14R,22R)-N,N,2,17,23-pentamethyl-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-5-amine;(1S,2R,14R,22R)-N,2,17,23-tetramethyl-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-5-amine?

The IUPAC name of ethane;(1S,2R,14R,22R)-N,N,2,17,23-pentamethyl-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-5-amine;(1S,2R,14R,22R)-N,2,17,23-tetramethyl-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-5-amine (CID 158822215) is ethane;(1S,2R,14R,22R)-N,N,2,17,23-pentamethyl-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-5-amine;(1S,2R,14R,22R)-N,2,17,23-tetramethyl-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-5-amine.

What is the SMILES notation for ethane;(1S,2R,14R,22R)-N,N,2,17,23-pentamethyl-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-5-amine;(1S,2R,14R,22R)-N,2,17,23-tetramethyl-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-5-amine?

The canonical SMILES for ethane;(1S,2R,14R,22R)-N,N,2,17,23-pentamethyl-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-5-amine;(1S,2R,14R,22R)-N,2,17,23-tetramethyl-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-5-amine is CC.CC.CNc1c2c(nc3ccccc13)[C@@H]1Oc3c(C)ccc4c3[C@@]13CCN(C)[C@H](C4)[C@]3(C)C2.Cc1ccc2c3c1O[C@H]1c4nc5ccccc5c(N(C)C)c4C[C@@]4(C)[C@@H](C2)N(C)CC[C@]314.

What is the InChIKey of ethane;(1S,2R,14R,22R)-N,N,2,17,23-pentamethyl-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-5-amine;(1S,2R,14R,22R)-N,2,17,23-tetramethyl-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-5-amine?

The InChIKey is IWAABPRAEKMRNQ-ZSJSPCFOSA-N. The full InChI is InChI=1S/C28H31N3O.C27H29N3O.2C2H6/c1-16-10-11-17-14-21-27(2)15-19-23(29-20-9-7-6-8-18(20)24(19)30(3)4)26-28(27,12-13-31(21)5)22(17)25(16)32-26;1-15-9-10-16-13-20-26(2)14-18-22(28-3)17-7-5-6-8-19(17)29-23(18)25-27(26,11-12-30(20)4)21(16)24(15)31-25;2*1-2/h6-11,21,26H,12-15H2,1-5H3;5-10,20,25H,11-14H2,1-4H3,(H,28,29);2*1-2H3/t21-,26+,27+,28+;20-,25+,26+,27+;;/m11../s1.

What are the key properties of ethane;(1S,2R,14R,22R)-N,N,2,17,23-pentamethyl-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-5-amine;(1S,2R,14R,22R)-N,2,17,23-tetramethyl-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-5-amine?

ethane;(1S,2R,14R,22R)-N,N,2,17,23-pentamethyl-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-5-amine;(1S,2R,14R,22R)-N,2,17,23-tetramethyl-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-5-amine has a molecular weight of 897.27 g/mol, XLogP of 11.63, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(1S,2R,14R,22R)-N,N,2,17,23-pentamethyl-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-5-amine;(1S,2R,14R,22R)-N,2,17,23-tetramethyl-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-5-amine is sourced from PubChem (CID 158822215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).