methyl 2-[6-acetyloxy-14-(furan-3-yl)-3,7-dihydroxy-2,5,15-trimethyl-12-oxo-10-propan-2-yl-13-oxa-9-azahexacyclo[9.6.2.12,5.03,7.08,18.015,19]icosa-8,10,18-trien-20-yl]acetate

C33H39NO9 — CID 162857369

About methyl 2-[6-acetyloxy-14-(furan-3-yl)-3,7-dihydroxy-2,5,15-trimethyl-12-oxo-10-propan-2-yl-13-oxa-9-azahexacyclo[9.6.2.12,5.03,7.08,18.015,19]icosa-8,10,18-trien-20-yl]acetate

methyl 2-[6-acetyloxy-14-(furan-3-yl)-3,7-dihydroxy-2,5,15-trimethyl-12-oxo-10-propan-2-yl-13-oxa-9-azahexacyclo[9.6.2.12,5.03,7.08,18.015,19]icosa-8,10,18-trien-20-yl]acetate (PubChem CID 162857369) has the molecular formula C33H39NO9 and a molecular weight of 593.67 g/mol. Its IUPAC name is methyl 2-[6-acetyloxy-14-(furan-3-yl)-3,7-dihydroxy-2,5,15-trimethyl-12-oxo-10-propan-2-yl-13-oxa-9-azahexacyclo[9.6.2.12,5.03,7.08,18.015,19]icosa-8,10,18-trien-20-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-acetyloxy-14-(furan-3-yl)-3,7-dihydroxy-2,5,15-trimethyl-12-oxo-10-propan-2-yl-13-oxa-9-azahexacyclo[9.6.2.12,5.03,7.08,18.015,19]icosa-8,10,18-trien-20-yl]acetate
• PubChem CID: 162857369
• Molecular Formula: C33H39NO9
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.26
• IUPAC Name: methyl 2-[6-acetyloxy-14-(furan-3-yl)-3,7-dihydroxy-2,5,15-trimethyl-12-oxo-10-propan-2-yl-13-oxa-9-azahexacyclo[9.6.2.12,5.03,7.08,18.015,19]icosa-8,10,18-trien-20-yl]acetate
• SMILES: COC(=O)CC1C2(C)CC3(O)C(O)(c4nc(C(C)C)c5c6c4C(CCC6(C)C(c4ccoc4)OC5=O)C13C)C2OC(C)=O
• InChI: InChI=1S/C33H39NO9/c1-15(2)24-22-23-21-18(8-10-29(23,4)26(43-27(22)37)17-9-11-41-13-17)31(6)19(12-20(36)40-7)30(5)14-32(31,38)33(39,25(21)34-24)28(30)42-16(3)35/h9,11,13,15,18-19,26,28,38-39H,8,10,12,14H2,1-7H3
• InChIKey: RPCOERUKOLIYNI-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 145.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-acetyloxy-14-(furan-3-yl)-3,7-dihydroxy-2,5,15-trimethyl-12-oxo-10-propan-2-yl-13-oxa-9-azahexacyclo[9.6.2.12,5.03,7.08,18.015,19]icosa-8,10,18-trien-20-yl]acetate?

The IUPAC name of methyl 2-[6-acetyloxy-14-(furan-3-yl)-3,7-dihydroxy-2,5,15-trimethyl-12-oxo-10-propan-2-yl-13-oxa-9-azahexacyclo[9.6.2.12,5.03,7.08,18.015,19]icosa-8,10,18-trien-20-yl]acetate (CID 162857369) is methyl 2-[6-acetyloxy-14-(furan-3-yl)-3,7-dihydroxy-2,5,15-trimethyl-12-oxo-10-propan-2-yl-13-oxa-9-azahexacyclo[9.6.2.12,5.03,7.08,18.015,19]icosa-8,10,18-trien-20-yl]acetate.

What is the SMILES notation for methyl 2-[6-acetyloxy-14-(furan-3-yl)-3,7-dihydroxy-2,5,15-trimethyl-12-oxo-10-propan-2-yl-13-oxa-9-azahexacyclo[9.6.2.12,5.03,7.08,18.015,19]icosa-8,10,18-trien-20-yl]acetate?

The canonical SMILES for methyl 2-[6-acetyloxy-14-(furan-3-yl)-3,7-dihydroxy-2,5,15-trimethyl-12-oxo-10-propan-2-yl-13-oxa-9-azahexacyclo[9.6.2.12,5.03,7.08,18.015,19]icosa-8,10,18-trien-20-yl]acetate is COC(=O)CC1C2(C)CC3(O)C(O)(c4nc(C(C)C)c5c6c4C(CCC6(C)C(c4ccoc4)OC5=O)C13C)C2OC(C)=O.

What is the InChIKey of methyl 2-[6-acetyloxy-14-(furan-3-yl)-3,7-dihydroxy-2,5,15-trimethyl-12-oxo-10-propan-2-yl-13-oxa-9-azahexacyclo[9.6.2.12,5.03,7.08,18.015,19]icosa-8,10,18-trien-20-yl]acetate?

The InChIKey is RPCOERUKOLIYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO9/c1-15(2)24-22-23-21-18(8-10-29(23,4)26(43-27(22)37)17-9-11-41-13-17)31(6)19(12-20(36)40-7)30(5)14-32(31,38)33(39,25(21)34-24)28(30)42-16(3)35/h9,11,13,15,18-19,26,28,38-39H,8,10,12,14H2,1-7H3.

What are the key properties of methyl 2-[6-acetyloxy-14-(furan-3-yl)-3,7-dihydroxy-2,5,15-trimethyl-12-oxo-10-propan-2-yl-13-oxa-9-azahexacyclo[9.6.2.12,5.03,7.08,18.015,19]icosa-8,10,18-trien-20-yl]acetate?

methyl 2-[6-acetyloxy-14-(furan-3-yl)-3,7-dihydroxy-2,5,15-trimethyl-12-oxo-10-propan-2-yl-13-oxa-9-azahexacyclo[9.6.2.12,5.03,7.08,18.015,19]icosa-8,10,18-trien-20-yl]acetate has a molecular weight of 593.67 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-acetyloxy-14-(furan-3-yl)-3,7-dihydroxy-2,5,15-trimethyl-12-oxo-10-propan-2-yl-13-oxa-9-azahexacyclo[9.6.2.12,5.03,7.08,18.015,19]icosa-8,10,18-trien-20-yl]acetate is sourced from PubChem (CID 162857369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).