[(10S)-15-[(1R)-3-acetamido-1-hydroperoxy-2-hydroxybutyl]-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate

C29H45NO11 — CID 54175538

About [(10S)-15-[(1R)-3-acetamido-1-hydroperoxy-2-hydroxybutyl]-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate

[(10S)-15-[(1R)-3-acetamido-1-hydroperoxy-2-hydroxybutyl]-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate (PubChem CID 54175538) has the molecular formula C29H45NO11 and a molecular weight of 583.68 g/mol. Its IUPAC name is [(10S)-15-[(1R)-3-acetamido-1-hydroperoxy-2-hydroxybutyl]-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate.

Molecular Properties

• Compound Name: [(10S)-15-[(1R)-3-acetamido-1-hydroperoxy-2-hydroxybutyl]-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
• PubChem CID: 54175538
• Molecular Formula: C29H45NO11
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.30
• IUPAC Name: [(10S)-15-[(1R)-3-acetamido-1-hydroperoxy-2-hydroxybutyl]-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
• SMILES: CC(=O)NC(C)C(O)[C@H](OO)C1CC2(O)C(C)C3C4(OC(C)=O)COC4CC(O)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C
• InChI: InChI=1S/C29H45NO11/c1-12-17(23(41-38)21(34)14(3)30-15(4)31)10-29(37)13(2)24-27(8,25(36)22(35)20(12)26(29,6)7)18(33)9-19-28(24,11-39-19)40-16(5)32/h13-14,17-19,21-24,33-35,37-38H,9-11H2,1-8H3,(H,30,31)/t13?,14?,17?,18?,19?,21?,22?,23-,24?,27-,28?,29?/m1/s1
• InChIKey: OYBNSBZYUITHNK-ORVAQZIGSA-N
• XLogP: 0.49
• TPSA: 192.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(10S)-15-[(1R)-3-acetamido-1-hydroperoxy-2-hydroxybutyl]-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?

The IUPAC name of [(10S)-15-[(1R)-3-acetamido-1-hydroperoxy-2-hydroxybutyl]-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate (CID 54175538) is [(10S)-15-[(1R)-3-acetamido-1-hydroperoxy-2-hydroxybutyl]-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate.

What is the SMILES notation for [(10S)-15-[(1R)-3-acetamido-1-hydroperoxy-2-hydroxybutyl]-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?

The canonical SMILES for [(10S)-15-[(1R)-3-acetamido-1-hydroperoxy-2-hydroxybutyl]-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate is CC(=O)NC(C)C(O)[C@H](OO)C1CC2(O)C(C)C3C4(OC(C)=O)COC4CC(O)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C.

What is the InChIKey of [(10S)-15-[(1R)-3-acetamido-1-hydroperoxy-2-hydroxybutyl]-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?

The InChIKey is OYBNSBZYUITHNK-ORVAQZIGSA-N. The full InChI is InChI=1S/C29H45NO11/c1-12-17(23(41-38)21(34)14(3)30-15(4)31)10-29(37)13(2)24-27(8,25(36)22(35)20(12)26(29,6)7)18(33)9-19-28(24,11-39-19)40-16(5)32/h13-14,17-19,21-24,33-35,37-38H,9-11H2,1-8H3,(H,30,31)/t13?,14?,17?,18?,19?,21?,22?,23-,24?,27-,28?,29?/m1/s1.

What are the key properties of [(10S)-15-[(1R)-3-acetamido-1-hydroperoxy-2-hydroxybutyl]-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?

[(10S)-15-[(1R)-3-acetamido-1-hydroperoxy-2-hydroxybutyl]-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate has a molecular weight of 583.68 g/mol, XLogP of 0.49, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(10S)-15-[(1R)-3-acetamido-1-hydroperoxy-2-hydroxybutyl]-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate is sourced from PubChem (CID 54175538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).