[(1S,2S,4S,9S,10S,15S)-1,15-dihydroxy-4-methoxycarbonyloxy-9-[methoxy-di(propan-2-yl)silyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate

C36H52O12Si — CID 91111273

About [(1S,2S,4S,9S,10S,15S)-1,15-dihydroxy-4-methoxycarbonyloxy-9-[methoxy-di(propan-2-yl)silyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate

[(1S,2S,4S,9S,10S,15S)-1,15-dihydroxy-4-methoxycarbonyloxy-9-[methoxy-di(propan-2-yl)silyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate (PubChem CID 91111273) has the molecular formula C36H52O12Si and a molecular weight of 704.89 g/mol. Its IUPAC name is [(1S,2S,4S,9S,10S,15S)-1,15-dihydroxy-4-methoxycarbonyloxy-9-[methoxy-di(propan-2-yl)silyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,4S,9S,10S,15S)-1,15-dihydroxy-4-methoxycarbonyloxy-9-[methoxy-di(propan-2-yl)silyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
• PubChem CID: 91111273
• Molecular Formula: C36H52O12Si
• Molecular Weight: 704.89 g/mol
• Exact Mass: 704.32
• IUPAC Name: [(1S,2S,4S,9S,10S,15S)-1,15-dihydroxy-4-methoxycarbonyloxy-9-[methoxy-di(propan-2-yl)silyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
• SMILES: COC(=O)O[C@@]12COC1C[C@H](O[Si](OC)(C(C)C)C(C)C)[C@@]1(C)C(=O)C(=O)C3C(C)[C@@H](O)C[C@@](O)(C(OC(=O)c4ccccc4)C21)C3(C)C
• InChI: InChI=1S/C36H52O12Si/c1-19(2)49(44-10,20(3)4)48-24-16-25-35(18-45-25,47-32(41)43-9)28-30(46-31(40)22-14-12-11-13-15-22)36(42)17-23(37)21(5)26(33(36,6)7)27(38)29(39)34(24,28)8/h11-15,19-21,23-26,28,30,37,42H,16-18H2,1-10H3/t21?,23-,24-,25?,26?,28?,30?,34+,35-,36+/m0/s1
• InChIKey: PMYOIUFCKGNGIQ-IHOARFEMSA-N
• XLogP: 4.38
• TPSA: 164.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.89
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,9S,10S,15S)-1,15-dihydroxy-4-methoxycarbonyloxy-9-[methoxy-di(propan-2-yl)silyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?

The IUPAC name of [(1S,2S,4S,9S,10S,15S)-1,15-dihydroxy-4-methoxycarbonyloxy-9-[methoxy-di(propan-2-yl)silyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate (CID 91111273) is [(1S,2S,4S,9S,10S,15S)-1,15-dihydroxy-4-methoxycarbonyloxy-9-[methoxy-di(propan-2-yl)silyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,4S,9S,10S,15S)-1,15-dihydroxy-4-methoxycarbonyloxy-9-[methoxy-di(propan-2-yl)silyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?

The canonical SMILES for [(1S,2S,4S,9S,10S,15S)-1,15-dihydroxy-4-methoxycarbonyloxy-9-[methoxy-di(propan-2-yl)silyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate is COC(=O)O[C@@]12COC1C[C@H](O[Si](OC)(C(C)C)C(C)C)[C@@]1(C)C(=O)C(=O)C3C(C)[C@@H](O)C[C@@](O)(C(OC(=O)c4ccccc4)C21)C3(C)C.

What is the InChIKey of [(1S,2S,4S,9S,10S,15S)-1,15-dihydroxy-4-methoxycarbonyloxy-9-[methoxy-di(propan-2-yl)silyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?

The InChIKey is PMYOIUFCKGNGIQ-IHOARFEMSA-N. The full InChI is InChI=1S/C36H52O12Si/c1-19(2)49(44-10,20(3)4)48-24-16-25-35(18-45-25,47-32(41)43-9)28-30(46-31(40)22-14-12-11-13-15-22)36(42)17-23(37)21(5)26(33(36,6)7)27(38)29(39)34(24,28)8/h11-15,19-21,23-26,28,30,37,42H,16-18H2,1-10H3/t21?,23-,24-,25?,26?,28?,30?,34+,35-,36+/m0/s1.

What are the key properties of [(1S,2S,4S,9S,10S,15S)-1,15-dihydroxy-4-methoxycarbonyloxy-9-[methoxy-di(propan-2-yl)silyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate?

[(1S,2S,4S,9S,10S,15S)-1,15-dihydroxy-4-methoxycarbonyloxy-9-[methoxy-di(propan-2-yl)silyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate has a molecular weight of 704.89 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,9S,10S,15S)-1,15-dihydroxy-4-methoxycarbonyloxy-9-[methoxy-di(propan-2-yl)silyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate is sourced from PubChem (CID 91111273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).