(1S,3Z,8R)-3-ethylidene-15-methyl-11-propan-2-yl-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-6,10,13,18-tetrone

C23H36N4O5S2 — CID 143470330

About (1S,3Z,8R)-3-ethylidene-15-methyl-11-propan-2-yl-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-6,10,13,18-tetrone

(1S,3Z,8R)-3-ethylidene-15-methyl-11-propan-2-yl-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-6,10,13,18-tetrone (PubChem CID 143470330) has the molecular formula C23H36N4O5S2 and a molecular weight of 512.70 g/mol. Its IUPAC name is (1S,3Z,8R)-3-ethylidene-15-methyl-11-propan-2-yl-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-6,10,13,18-tetrone.

Molecular Properties

• Compound Name: (1S,3Z,8R)-3-ethylidene-15-methyl-11-propan-2-yl-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-6,10,13,18-tetrone
• PubChem CID: 143470330
• Molecular Formula: C23H36N4O5S2
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.21
• IUPAC Name: (1S,3Z,8R)-3-ethylidene-15-methyl-11-propan-2-yl-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-6,10,13,18-tetrone
• SMILES: C/C=C1/CNC(=O)C[C@H](/C=C/CCS)OC(=O)C(C(C)C)NC(=O)C2NC(=O)[C@@H](CSC2C)N1
• InChI: InChI=1S/C23H36N4O5S2/c1-5-15-11-24-18(28)10-16(8-6-7-9-33)32-23(31)19(13(2)3)26-22(30)20-14(4)34-12-17(25-15)21(29)27-20/h5-6,8,13-14,16-17,19-20,25,33H,7,9-12H2,1-4H3,(H,24,28)(H,26,30)(H,27,29)/b8-6+,15-5-/t14?,16-,17+,19?,20?/m0/s1
• InChIKey: CJBNVUCVXCICLA-YBPYQNCPSA-N
• XLogP: 0.92
• TPSA: 125.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.70
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3Z,8R)-3-ethylidene-15-methyl-11-propan-2-yl-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-6,10,13,18-tetrone?

The IUPAC name of (1S,3Z,8R)-3-ethylidene-15-methyl-11-propan-2-yl-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-6,10,13,18-tetrone (CID 143470330) is (1S,3Z,8R)-3-ethylidene-15-methyl-11-propan-2-yl-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-6,10,13,18-tetrone.

What is the SMILES notation for (1S,3Z,8R)-3-ethylidene-15-methyl-11-propan-2-yl-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-6,10,13,18-tetrone?

The canonical SMILES for (1S,3Z,8R)-3-ethylidene-15-methyl-11-propan-2-yl-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-6,10,13,18-tetrone is C/C=C1/CNC(=O)C[C@H](/C=C/CCS)OC(=O)C(C(C)C)NC(=O)C2NC(=O)[C@@H](CSC2C)N1.

What is the InChIKey of (1S,3Z,8R)-3-ethylidene-15-methyl-11-propan-2-yl-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-6,10,13,18-tetrone?

The InChIKey is CJBNVUCVXCICLA-YBPYQNCPSA-N. The full InChI is InChI=1S/C23H36N4O5S2/c1-5-15-11-24-18(28)10-16(8-6-7-9-33)32-23(31)19(13(2)3)26-22(30)20-14(4)34-12-17(25-15)21(29)27-20/h5-6,8,13-14,16-17,19-20,25,33H,7,9-12H2,1-4H3,(H,24,28)(H,26,30)(H,27,29)/b8-6+,15-5-/t14?,16-,17+,19?,20?/m0/s1.

What are the key properties of (1S,3Z,8R)-3-ethylidene-15-methyl-11-propan-2-yl-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-6,10,13,18-tetrone?

(1S,3Z,8R)-3-ethylidene-15-methyl-11-propan-2-yl-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-6,10,13,18-tetrone has a molecular weight of 512.70 g/mol, XLogP of 0.92, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3Z,8R)-3-ethylidene-15-methyl-11-propan-2-yl-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-6,10,13,18-tetrone is sourced from PubChem (CID 143470330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).