(4S,7S,8S,9S,13Z,16S)-16-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione

C28H40N2O6 — CID 135756069

About (4S,7S,8S,9S,13Z,16S)-16-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione

(4S,7S,8S,9S,13Z,16S)-16-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 135756069) has the molecular formula C28H40N2O6 and a molecular weight of 500.64 g/mol. Its IUPAC name is (4S,7S,8S,9S,13Z,16S)-16-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

• Compound Name: (4S,7S,8S,9S,13Z,16S)-16-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
• PubChem CID: 135756069
• Molecular Formula: C28H40N2O6
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.29
• IUPAC Name: (4S,7S,8S,9S,13Z,16S)-16-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
• SMILES: C/C1=C/C[C@@H](c2ccc3oc(CN)nc3c2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@@H](C)[C@@H](O)[C@@H](C)CCC1
• InChI: InChI=1S/C28H40N2O6/c1-16-7-6-8-17(2)26(33)18(3)27(34)28(4,5)23(31)14-25(32)36-21(11-9-16)19-10-12-22-20(13-19)30-24(15-29)35-22/h9-10,12-13,17-18,21,23,26,31,33H,6-8,11,14-15,29H2,1-5H3/b16-9-/t17-,18-,21-,23-,26-/m0/s1
• InChIKey: BLMJENOMBPEWPQ-WCCXFOOTSA-N
• XLogP: 4.37
• TPSA: 135.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	4.37
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 (4S,7S,8S,9S,13Z,16S)-16-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?

The IUPAC name of (4S,7S,8S,9S,13Z,16S)-16-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione (CID 135756069) is (4S,7S,8S,9S,13Z,16S)-16-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione.

What is the SMILES notation for (4S,7S,8S,9S,13Z,16S)-16-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?

The canonical SMILES for (4S,7S,8S,9S,13Z,16S)-16-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione is C/C1=C/C[C@@H](c2ccc3oc(CN)nc3c2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@@H](C)[C@@H](O)[C@@H](C)CCC1.

What is the InChIKey of (4S,7S,8S,9S,13Z,16S)-16-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?

The InChIKey is BLMJENOMBPEWPQ-WCCXFOOTSA-N. The full InChI is InChI=1S/C28H40N2O6/c1-16-7-6-8-17(2)26(33)18(3)27(34)28(4,5)23(31)14-25(32)36-21(11-9-16)19-10-12-22-20(13-19)30-24(15-29)35-22/h9-10,12-13,17-18,21,23,26,31,33H,6-8,11,14-15,29H2,1-5H3/b16-9-/t17-,18-,21-,23-,26-/m0/s1.

What are the key properties of (4S,7S,8S,9S,13Z,16S)-16-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?

(4S,7S,8S,9S,13Z,16S)-16-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 500.64 g/mol, XLogP of 4.37, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,8S,9S,13Z,16S)-16-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 135756069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).