(4E,6Z,8S,9S,10E,14S)-8,14-dimethoxy-4,9,10-trimethyl-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione;ethane;ethene

C41H72N2O5 — CID 143465668

About (4E,6Z,8S,9S,10E,14S)-8,14-dimethoxy-4,9,10-trimethyl-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione;ethane;ethene

(4E,6Z,8S,9S,10E,14S)-8,14-dimethoxy-4,9,10-trimethyl-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione;ethane;ethene (PubChem CID 143465668) has the molecular formula C41H72N2O5 and a molecular weight of 673.04 g/mol. Its IUPAC name is (4E,6Z,8S,9S,10E,14S)-8,14-dimethoxy-4,9,10-trimethyl-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione;ethane;ethene.

Molecular Properties

• Compound Name: (4E,6Z,8S,9S,10E,14S)-8,14-dimethoxy-4,9,10-trimethyl-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione;ethane;ethene
• PubChem CID: 143465668
• Molecular Formula: C41H72N2O5
• Molecular Weight: 673.04 g/mol
• Exact Mass: 672.54
• IUPAC Name: (4E,6Z,8S,9S,10E,14S)-8,14-dimethoxy-4,9,10-trimethyl-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione;ethane;ethene
• SMILES: C=C.C=C.C=CCNC1=C2CCC[C@H](OC)CC/C=C(\C)[C@H](C)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.CC.CC.CC.CC
• InChI: InChI=1S/C29H40N2O5.4C2H6.2C2H4/c1-7-17-30-27-23-15-10-14-22(35-5)13-8-11-19(2)21(4)26(36-6)16-9-12-20(3)29(34)31-24(28(23)33)18-25(27)32;6*1-2/h7,9,11-12,16,18,21-22,26,30H,1,8,10,13-15,17H2,2-6H3,(H,31,34);4*1-2H3;2*1-2H2/b16-9-,19-11+,20-12+;;;;;;/t21-,22+,26-;;;;;;/m0....../s1
• InChIKey: WTWVETWRHOFGTG-IIEDCTRDSA-N
• XLogP: 9.96
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.04
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E,6Z,8S,9S,10E,14S)-8,14-dimethoxy-4,9,10-trimethyl-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione;ethane;ethene?

The IUPAC name of (4E,6Z,8S,9S,10E,14S)-8,14-dimethoxy-4,9,10-trimethyl-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione;ethane;ethene (CID 143465668) is (4E,6Z,8S,9S,10E,14S)-8,14-dimethoxy-4,9,10-trimethyl-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione;ethane;ethene.

What is the SMILES notation for (4E,6Z,8S,9S,10E,14S)-8,14-dimethoxy-4,9,10-trimethyl-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione;ethane;ethene?

The canonical SMILES for (4E,6Z,8S,9S,10E,14S)-8,14-dimethoxy-4,9,10-trimethyl-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione;ethane;ethene is C=C.C=C.C=CCNC1=C2CCC[C@H](OC)CC/C=C(\C)[C@H](C)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.CC.CC.CC.CC.

What is the InChIKey of (4E,6Z,8S,9S,10E,14S)-8,14-dimethoxy-4,9,10-trimethyl-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione;ethane;ethene?

The InChIKey is WTWVETWRHOFGTG-IIEDCTRDSA-N. The full InChI is InChI=1S/C29H40N2O5.4C2H6.2C2H4/c1-7-17-30-27-23-15-10-14-22(35-5)13-8-11-19(2)21(4)26(36-6)16-9-12-20(3)29(34)31-24(28(23)33)18-25(27)32;6*1-2/h7,9,11-12,16,18,21-22,26,30H,1,8,10,13-15,17H2,2-6H3,(H,31,34);4*1-2H3;2*1-2H2/b16-9-,19-11+,20-12+;;;;;;/t21-,22+,26-;;;;;;/m0....../s1.

What are the key properties of (4E,6Z,8S,9S,10E,14S)-8,14-dimethoxy-4,9,10-trimethyl-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione;ethane;ethene?

(4E,6Z,8S,9S,10E,14S)-8,14-dimethoxy-4,9,10-trimethyl-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione;ethane;ethene has a molecular weight of 673.04 g/mol, XLogP of 9.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,6Z,8S,9S,10E,14S)-8,14-dimethoxy-4,9,10-trimethyl-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione;ethane;ethene is sourced from PubChem (CID 143465668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).