ethane;(1S,2R,18R,26R)-2,5,21,27-tetramethyl-19-oxa-16,27-diazaoctacyclo[18.9.1.01,18.02,26.04,17.06,15.08,13.024,30]triaconta-4,6,8,10,12,14,16,20,22,24(30)-decaene

C35H42N2O — CID 91271764

About ethane;(1S,2R,18R,26R)-2,5,21,27-tetramethyl-19-oxa-16,27-diazaoctacyclo[18.9.1.01,18.02,26.04,17.06,15.08,13.024,30]triaconta-4,6,8,10,12,14,16,20,22,24(30)-decaene

ethane;(1S,2R,18R,26R)-2,5,21,27-tetramethyl-19-oxa-16,27-diazaoctacyclo[18.9.1.01,18.02,26.04,17.06,15.08,13.024,30]triaconta-4,6,8,10,12,14,16,20,22,24(30)-decaene (PubChem CID 91271764) has the molecular formula C35H42N2O and a molecular weight of 506.73 g/mol. Its IUPAC name is ethane;(1S,2R,18R,26R)-2,5,21,27-tetramethyl-19-oxa-16,27-diazaoctacyclo[18.9.1.01,18.02,26.04,17.06,15.08,13.024,30]triaconta-4,6,8,10,12,14,16,20,22,24(30)-decaene.

Molecular Properties

• Compound Name: ethane;(1S,2R,18R,26R)-2,5,21,27-tetramethyl-19-oxa-16,27-diazaoctacyclo[18.9.1.01,18.02,26.04,17.06,15.08,13.024,30]triaconta-4,6,8,10,12,14,16,20,22,24(30)-decaene
• PubChem CID: 91271764
• Molecular Formula: C35H42N2O
• Molecular Weight: 506.73 g/mol
• Exact Mass: 506.33
• IUPAC Name: ethane;(1S,2R,18R,26R)-2,5,21,27-tetramethyl-19-oxa-16,27-diazaoctacyclo[18.9.1.01,18.02,26.04,17.06,15.08,13.024,30]triaconta-4,6,8,10,12,14,16,20,22,24(30)-decaene
• SMILES: CC.CC.Cc1ccc2c3c1O[C@H]1c4nc5cc6ccccc6cc5c(C)c4C[C@@]4(C)[C@@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C31H30N2O.2C2H6/c1-17-9-10-21-15-25-30(3)16-23-18(2)22-13-19-7-5-6-8-20(19)14-24(22)32-27(23)29-31(30,11-12-33(25)4)26(21)28(17)34-29;2*1-2/h5-10,13-14,25,29H,11-12,15-16H2,1-4H3;2*1-2H3/t25-,29+,30+,31+;;/m1../s1
• InChIKey: GHRAJVCNKNBDDR-JNACPTPNSA-N
• XLogP: 8.25
• TPSA: 25.36 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.73
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;(1S,2R,18R,26R)-2,5,21,27-tetramethyl-19-oxa-16,27-diazaoctacyclo[18.9.1.01,18.02,26.04,17.06,15.08,13.024,30]triaconta-4,6,8,10,12,14,16,20,22,24(30)-decaene?

The IUPAC name of ethane;(1S,2R,18R,26R)-2,5,21,27-tetramethyl-19-oxa-16,27-diazaoctacyclo[18.9.1.01,18.02,26.04,17.06,15.08,13.024,30]triaconta-4,6,8,10,12,14,16,20,22,24(30)-decaene (CID 91271764) is ethane;(1S,2R,18R,26R)-2,5,21,27-tetramethyl-19-oxa-16,27-diazaoctacyclo[18.9.1.01,18.02,26.04,17.06,15.08,13.024,30]triaconta-4,6,8,10,12,14,16,20,22,24(30)-decaene.

What is the SMILES notation for ethane;(1S,2R,18R,26R)-2,5,21,27-tetramethyl-19-oxa-16,27-diazaoctacyclo[18.9.1.01,18.02,26.04,17.06,15.08,13.024,30]triaconta-4,6,8,10,12,14,16,20,22,24(30)-decaene?

The canonical SMILES for ethane;(1S,2R,18R,26R)-2,5,21,27-tetramethyl-19-oxa-16,27-diazaoctacyclo[18.9.1.01,18.02,26.04,17.06,15.08,13.024,30]triaconta-4,6,8,10,12,14,16,20,22,24(30)-decaene is CC.CC.Cc1ccc2c3c1O[C@H]1c4nc5cc6ccccc6cc5c(C)c4C[C@@]4(C)[C@@H](C2)N(C)CC[C@]314.

What is the InChIKey of ethane;(1S,2R,18R,26R)-2,5,21,27-tetramethyl-19-oxa-16,27-diazaoctacyclo[18.9.1.01,18.02,26.04,17.06,15.08,13.024,30]triaconta-4,6,8,10,12,14,16,20,22,24(30)-decaene?

The InChIKey is GHRAJVCNKNBDDR-JNACPTPNSA-N. The full InChI is InChI=1S/C31H30N2O.2C2H6/c1-17-9-10-21-15-25-30(3)16-23-18(2)22-13-19-7-5-6-8-20(19)14-24(22)32-27(23)29-31(30,11-12-33(25)4)26(21)28(17)34-29;2*1-2/h5-10,13-14,25,29H,11-12,15-16H2,1-4H3;2*1-2H3/t25-,29+,30+,31+;;/m1../s1.

What are the key properties of ethane;(1S,2R,18R,26R)-2,5,21,27-tetramethyl-19-oxa-16,27-diazaoctacyclo[18.9.1.01,18.02,26.04,17.06,15.08,13.024,30]triaconta-4,6,8,10,12,14,16,20,22,24(30)-decaene?

ethane;(1S,2R,18R,26R)-2,5,21,27-tetramethyl-19-oxa-16,27-diazaoctacyclo[18.9.1.01,18.02,26.04,17.06,15.08,13.024,30]triaconta-4,6,8,10,12,14,16,20,22,24(30)-decaene has a molecular weight of 506.73 g/mol, XLogP of 8.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(1S,2R,18R,26R)-2,5,21,27-tetramethyl-19-oxa-16,27-diazaoctacyclo[18.9.1.01,18.02,26.04,17.06,15.08,13.024,30]triaconta-4,6,8,10,12,14,16,20,22,24(30)-decaene is sourced from PubChem (CID 91271764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).