[(2S,10S)-4-acetyloxy-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate

C30H47NO10 — CID 59955474

About [(2S,10S)-4-acetyloxy-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate

[(2S,10S)-4-acetyloxy-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate (PubChem CID 59955474) has the molecular formula C30H47NO10 and a molecular weight of 581.70 g/mol. Its IUPAC name is [(2S,10S)-4-acetyloxy-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate.

Molecular Properties

• Compound Name: [(2S,10S)-4-acetyloxy-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate
• PubChem CID: 59955474
• Molecular Formula: C30H47NO10
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.32
• IUPAC Name: [(2S,10S)-4-acetyloxy-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate
• SMILES: COC(C(=O)OC1CC2(O)C(C)C3C4(OC(C)=O)COC4CC(O)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C)C(C)N(C)C
• InChI: InChI=1S/C30H47NO10/c1-14-18(40-26(36)23(38-10)16(3)31(8)9)12-30(37)15(2)24-28(7,25(35)22(34)21(14)27(30,5)6)19(33)11-20-29(24,13-39-20)41-17(4)32/h15-16,18-20,22-24,33-34,37H,11-13H2,1-10H3/t15?,16?,18?,19?,20?,22?,23?,24?,28-,29?,30?/m1/s1
• InChIKey: LVAPUGMKFZXDEM-QZWLDYPOSA-N
• XLogP: 1.01
• TPSA: 152.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,10S)-4-acetyloxy-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate (CID 59955474) is [(2S,10S)-4-acetyloxy-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate.

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

The canonical SMILES for [(2S,10S)-4-acetyloxy-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate is COC(C(=O)OC1CC2(O)C(C)C3C4(OC(C)=O)COC4CC(O)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C)C(C)N(C)C.

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

The InChIKey is LVAPUGMKFZXDEM-QZWLDYPOSA-N. The full InChI is InChI=1S/C30H47NO10/c1-14-18(40-26(36)23(38-10)16(3)31(8)9)12-30(37)15(2)24-28(7,25(35)22(34)21(14)27(30,5)6)19(33)11-20-29(24,13-39-20)41-17(4)32/h15-16,18-20,22-24,33-34,37H,11-13H2,1-10H3/t15?,16?,18?,19?,20?,22?,23?,24?,28-,29?,30?/m1/s1.

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

[(2S,10S)-4-acetyloxy-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate has a molecular weight of 581.70 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,10S)-4-acetyloxy-1,9,12-trihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-(dimethylamino)-2-methoxybutanoate is sourced from PubChem (CID 59955474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).