(13Z)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione

C27H40N2O6S — CID 20817535

About (13Z)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione

(13Z)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione (PubChem CID 20817535) has the molecular formula C27H40N2O6S and a molecular weight of 520.69 g/mol. Its IUPAC name is (13Z)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione.

Molecular Properties

• Compound Name: (13Z)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
• PubChem CID: 20817535
• Molecular Formula: C27H40N2O6S
• Molecular Weight: 520.69 g/mol
• Exact Mass: 520.26
• IUPAC Name: (13Z)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
• SMILES: C/C(=C\c1csc(CN)n1)C1CC2OC2(C)C/C=C\C(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
• InChI: InChI=1S/C27H40N2O6S/c1-15-8-7-9-27(6)21(35-27)11-19(16(2)10-18-14-36-22(13-28)29-18)34-23(31)12-20(30)26(4,5)25(33)17(3)24(15)32/h7-8,10,14-15,17,19-21,24,30,32H,9,11-13,28H2,1-6H3/b8-7-,16-10+
• InChIKey: KOSUPVUZZKTXOE-IKBNNDMISA-N
• XLogP: 3.40
• TPSA: 135.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.69
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (13Z)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione?

The IUPAC name of (13Z)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione (CID 20817535) is (13Z)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione.

What is the SMILES notation for (13Z)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione?

The canonical SMILES for (13Z)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione is C/C(=C\c1csc(CN)n1)C1CC2OC2(C)C/C=C\C(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1.

What is the InChIKey of (13Z)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione?

The InChIKey is KOSUPVUZZKTXOE-IKBNNDMISA-N. The full InChI is InChI=1S/C27H40N2O6S/c1-15-8-7-9-27(6)21(35-27)11-19(16(2)10-18-14-36-22(13-28)29-18)34-23(31)12-20(30)26(4,5)25(33)17(3)24(15)32/h7-8,10,14-15,17,19-21,24,30,32H,9,11-13,28H2,1-6H3/b8-7-,16-10+.

What are the key properties of (13Z)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione?

(13Z)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione has a molecular weight of 520.69 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (13Z)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione is sourced from PubChem (CID 20817535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).