(8S,13E,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione

C30H46N2O6S — CID 59887818

About (8S,13E,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione

(8S,13E,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione (PubChem CID 59887818) has the molecular formula C30H46N2O6S and a molecular weight of 562.77 g/mol. Its IUPAC name is (8S,13E,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione.

Molecular Properties

• Compound Name: (8S,13E,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione
• PubChem CID: 59887818
• Molecular Formula: C30H46N2O6S
• Molecular Weight: 562.77 g/mol
• Exact Mass: 562.31
• IUPAC Name: (8S,13E,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione
• SMILES: C/C(=C\c1csc(C)n1)[C@@H]1C/C=C(/CC2OCCO2)CCCC(C)[C@H](O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1
• InChI: InChI=1S/C30H46N2O6S/c1-18-8-7-9-22(15-27-37-12-13-38-27)10-11-24(19(2)14-23-17-39-21(4)31-23)32-26(34)16-25(33)30(5,6)29(36)20(3)28(18)35/h10,14,17-18,20,24-25,27-28,33,35H,7-9,11-13,15-16H2,1-6H3,(H,32,34)/b19-14+,22-10+/t18?,20?,24-,25?,28-/m0/s1
• InChIKey: QOALQVVDICFPFM-RJCHZVRZSA-N
• XLogP: 4.58
• TPSA: 117.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.77
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,13E,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione?

The IUPAC name of (8S,13E,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione (CID 59887818) is (8S,13E,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione.

What is the SMILES notation for (8S,13E,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione?

The canonical SMILES for (8S,13E,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione is C/C(=C\c1csc(C)n1)[C@@H]1C/C=C(/CC2OCCO2)CCCC(C)[C@H](O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1.

What is the InChIKey of (8S,13E,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione?

The InChIKey is QOALQVVDICFPFM-RJCHZVRZSA-N. The full InChI is InChI=1S/C30H46N2O6S/c1-18-8-7-9-22(15-27-37-12-13-38-27)10-11-24(19(2)14-23-17-39-21(4)31-23)32-26(34)16-25(33)30(5,6)29(36)20(3)28(18)35/h10,14,17-18,20,24-25,27-28,33,35H,7-9,11-13,15-16H2,1-6H3,(H,32,34)/b19-14+,22-10+/t18?,20?,24-,25?,28-/m0/s1.

What are the key properties of (8S,13E,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione?

(8S,13E,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione has a molecular weight of 562.77 g/mol, XLogP of 4.58, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,13E,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-azacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 59887818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).