[(1S,4S,7R,9S,10S)-4-acetyloxy-1,9-dihydroxy-15-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]acetyl]oxy-10,17,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate

C34H44O13 — CID 54257501

About [(1S,4S,7R,9S,10S)-4-acetyloxy-1,9-dihydroxy-15-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]acetyl]oxy-10,17,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate

[(1S,4S,7R,9S,10S)-4-acetyloxy-1,9-dihydroxy-15-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]acetyl]oxy-10,17,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate (PubChem CID 54257501) has the molecular formula C34H44O13 and a molecular weight of 660.71 g/mol. Its IUPAC name is [(1S,4S,7R,9S,10S)-4-acetyloxy-1,9-dihydroxy-15-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]acetyl]oxy-10,17,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,4S,7R,9S,10S)-4-acetyloxy-1,9-dihydroxy-15-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]acetyl]oxy-10,17,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
• PubChem CID: 54257501
• Molecular Formula: C34H44O13
• Molecular Weight: 660.71 g/mol
• Exact Mass: 660.28
• IUPAC Name: [(1S,4S,7R,9S,10S)-4-acetyloxy-1,9-dihydroxy-15-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]acetyl]oxy-10,17,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3CC(OC(=O)C(O)OC(C)(C)C)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C
• InChI: InChI=1S/C34H44O13/c1-17(35)46-33-16-43-22(33)14-21(36)32(7)24(33)26(45-27(39)18-11-9-8-10-12-18)34(42)15-19(44-28(40)29(41)47-30(2,3)4)13-20(31(34,5)6)23(37)25(32)38/h8-12,19-22,24,26,29,36,41-42H,13-16H2,1-7H3/t19?,20?,21-,22+,24?,26?,29?,32+,33-,34+/m0/s1
• InChIKey: RBCSWQGUUKCUJJ-GEPSBPRFSA-N
• XLogP: 1.66
• TPSA: 192.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.71
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,7R,9S,10S)-4-acetyloxy-1,9-dihydroxy-15-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]acetyl]oxy-10,17,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?

The IUPAC name of [(1S,4S,7R,9S,10S)-4-acetyloxy-1,9-dihydroxy-15-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]acetyl]oxy-10,17,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate (CID 54257501) is [(1S,4S,7R,9S,10S)-4-acetyloxy-1,9-dihydroxy-15-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]acetyl]oxy-10,17,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate.

What is the SMILES notation for [(1S,4S,7R,9S,10S)-4-acetyloxy-1,9-dihydroxy-15-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]acetyl]oxy-10,17,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?

The canonical SMILES for [(1S,4S,7R,9S,10S)-4-acetyloxy-1,9-dihydroxy-15-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]acetyl]oxy-10,17,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3CC(OC(=O)C(O)OC(C)(C)C)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C.

What is the InChIKey of [(1S,4S,7R,9S,10S)-4-acetyloxy-1,9-dihydroxy-15-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]acetyl]oxy-10,17,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?

The InChIKey is RBCSWQGUUKCUJJ-GEPSBPRFSA-N. The full InChI is InChI=1S/C34H44O13/c1-17(35)46-33-16-43-22(33)14-21(36)32(7)24(33)26(45-27(39)18-11-9-8-10-12-18)34(42)15-19(44-28(40)29(41)47-30(2,3)4)13-20(31(34,5)6)23(37)25(32)38/h8-12,19-22,24,26,29,36,41-42H,13-16H2,1-7H3/t19?,20?,21-,22+,24?,26?,29?,32+,33-,34+/m0/s1.

What are the key properties of [(1S,4S,7R,9S,10S)-4-acetyloxy-1,9-dihydroxy-15-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]acetyl]oxy-10,17,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?

[(1S,4S,7R,9S,10S)-4-acetyloxy-1,9-dihydroxy-15-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]acetyl]oxy-10,17,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate has a molecular weight of 660.71 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,7R,9S,10S)-4-acetyloxy-1,9-dihydroxy-15-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]acetyl]oxy-10,17,17-trimethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate is sourced from PubChem (CID 54257501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).