[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] furan-3-carboxylate

C27H34O11 — CID 91230403

About [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] furan-3-carboxylate

[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] furan-3-carboxylate (PubChem CID 91230403) has the molecular formula C27H34O11 and a molecular weight of 534.56 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] furan-3-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] furan-3-carboxylate
• PubChem CID: 91230403
• Molecular Formula: C27H34O11
• Molecular Weight: 534.56 g/mol
• Exact Mass: 534.21
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] furan-3-carboxylate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccoc4)[C@H]21)C3(C)C
• InChI: InChI=1S/C27H34O11/c1-12-15(29)9-27(34)22(37-23(33)14-6-7-35-10-14)20-25(5,21(32)19(31)18(12)24(27,3)4)16(30)8-17-26(20,11-36-17)38-13(2)28/h6-7,10,12,15-18,20,22,29-30,34H,8-9,11H2,1-5H3/t12?,15-,16-,17+,18?,20-,22-,25+,26-,27+/m0/s1
• InChIKey: YEQQFFIJRDUMOA-ZXSOXQHPSA-N
• XLogP: 0.82
• TPSA: 169.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.56
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] furan-3-carboxylate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] furan-3-carboxylate (CID 91230403) is [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] furan-3-carboxylate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] furan-3-carboxylate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] furan-3-carboxylate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccoc4)[C@H]21)C3(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] furan-3-carboxylate?

The InChIKey is YEQQFFIJRDUMOA-ZXSOXQHPSA-N. The full InChI is InChI=1S/C27H34O11/c1-12-15(29)9-27(34)22(37-23(33)14-6-7-35-10-14)20-25(5,21(32)19(31)18(12)24(27,3)4)16(30)8-17-26(20,11-36-17)38-13(2)28/h6-7,10,12,15-18,20,22,29-30,34H,8-9,11H2,1-5H3/t12?,15-,16-,17+,18?,20-,22-,25+,26-,27+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] furan-3-carboxylate?

[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] furan-3-carboxylate has a molecular weight of 534.56 g/mol, XLogP of 0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] furan-3-carboxylate is sourced from PubChem (CID 91230403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).