[(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15S,16S,19R,20R,21S)-21-acetyloxy-6-(furan-3-yl)-4,12,19,20-tetrahydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate

C33H44O12 — CID 15967811

About [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15S,16S,19R,20R,21S)-21-acetyloxy-6-(furan-3-yl)-4,12,19,20-tetrahydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate

[(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15S,16S,19R,20R,21S)-21-acetyloxy-6-(furan-3-yl)-4,12,19,20-tetrahydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate (PubChem CID 15967811) has the molecular formula C33H44O12 and a molecular weight of 632.70 g/mol. Its IUPAC name is [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15S,16S,19R,20R,21S)-21-acetyloxy-6-(furan-3-yl)-4,12,19,20-tetrahydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15S,16S,19R,20R,21S)-21-acetyloxy-6-(furan-3-yl)-4,12,19,20-tetrahydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate
• PubChem CID: 15967811
• Molecular Formula: C33H44O12
• Molecular Weight: 632.70 g/mol
• Exact Mass: 632.28
• IUPAC Name: [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15S,16S,19R,20R,21S)-21-acetyloxy-6-(furan-3-yl)-4,12,19,20-tetrahydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate
• SMILES: CCC(C)C(=O)O[C@@H]1OC[C@@]23[C@H]4C(=O)[C@@H](O)[C@@]5(C)[C@H](c6ccoc6)C[C@H]6O[C@]65[C@]4(C)[C@H](O)C[C@H]2[C@@]1(C)[C@H](OC(C)=O)[C@H](O)[C@@H]3O
• InChI: InChI=1S/C33H44O12/c1-7-14(2)27(40)44-28-29(4)18-11-19(35)31(6)23(32(18,13-42-28)25(39)22(37)26(29)43-15(3)34)21(36)24(38)30(5)17(16-8-9-41-12-16)10-20-33(30,31)45-20/h8-9,12,14,17-20,22-26,28,35,37-39H,7,10-11,13H2,1-6H3/t14?,17-,18-,19+,20+,22+,23-,24+,25-,26+,28-,29-,30+,31+,32-,33+/m0/s1
• InChIKey: UILDHUYKTXNKSK-VSTUZOLQSA-N
• XLogP: 1.46
• TPSA: 185.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.70
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15S,16S,19R,20R,21S)-21-acetyloxy-6-(furan-3-yl)-4,12,19,20-tetrahydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate?

The IUPAC name of [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15S,16S,19R,20R,21S)-21-acetyloxy-6-(furan-3-yl)-4,12,19,20-tetrahydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate (CID 15967811) is [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15S,16S,19R,20R,21S)-21-acetyloxy-6-(furan-3-yl)-4,12,19,20-tetrahydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate.

What is the SMILES notation for [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15S,16S,19R,20R,21S)-21-acetyloxy-6-(furan-3-yl)-4,12,19,20-tetrahydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate?

The canonical SMILES for [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15S,16S,19R,20R,21S)-21-acetyloxy-6-(furan-3-yl)-4,12,19,20-tetrahydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate is CCC(C)C(=O)O[C@@H]1OC[C@@]23[C@H]4C(=O)[C@@H](O)[C@@]5(C)[C@H](c6ccoc6)C[C@H]6O[C@]65[C@]4(C)[C@H](O)C[C@H]2[C@@]1(C)[C@H](OC(C)=O)[C@H](O)[C@@H]3O.

What is the InChIKey of [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15S,16S,19R,20R,21S)-21-acetyloxy-6-(furan-3-yl)-4,12,19,20-tetrahydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate?

The InChIKey is UILDHUYKTXNKSK-VSTUZOLQSA-N. The full InChI is InChI=1S/C33H44O12/c1-7-14(2)27(40)44-28-29(4)18-11-19(35)31(6)23(32(18,13-42-28)25(39)22(37)26(29)43-15(3)34)21(36)24(38)30(5)17(16-8-9-41-12-16)10-20-33(30,31)45-20/h8-9,12,14,17-20,22-26,28,35,37-39H,7,10-11,13H2,1-6H3/t14?,17-,18-,19+,20+,22+,23-,24+,25-,26+,28-,29-,30+,31+,32-,33+/m0/s1.

What are the key properties of [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15S,16S,19R,20R,21S)-21-acetyloxy-6-(furan-3-yl)-4,12,19,20-tetrahydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate?

[(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15S,16S,19R,20R,21S)-21-acetyloxy-6-(furan-3-yl)-4,12,19,20-tetrahydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate has a molecular weight of 632.70 g/mol, XLogP of 1.46, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15S,16S,19R,20R,21S)-21-acetyloxy-6-(furan-3-yl)-4,12,19,20-tetrahydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate is sourced from PubChem (CID 15967811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).