[(4S,10S)-9-[bis(phenylmethoxy)phosphoryloxymethoxy]-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C48H59O14P — CID 161437070

About [(4S,10S)-9-[bis(phenylmethoxy)phosphoryloxymethoxy]-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(4S,10S)-9-[bis(phenylmethoxy)phosphoryloxymethoxy]-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 161437070) has the molecular formula C48H59O14P and a molecular weight of 890.96 g/mol. Its IUPAC name is [(4S,10S)-9-[bis(phenylmethoxy)phosphoryloxymethoxy]-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(4S,10S)-9-[bis(phenylmethoxy)phosphoryloxymethoxy]-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 161437070
• Molecular Formula: C48H59O14P
• Molecular Weight: 890.96 g/mol
• Exact Mass: 890.36
• IUPAC Name: [(4S,10S)-9-[bis(phenylmethoxy)phosphoryloxymethoxy]-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC1=C2C(O)C(=O)[C@]3(C)C(OCOP(=O)(OCc4ccccc4)OCc4ccccc4)CC4OC[C@@]4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1OC(=O)[C@H](C)C(C)C)C2(C)C
• InChI: InChI=1S/C48H59O14P/c1-29(2)30(3)43(51)61-35-24-48(54)42(62-44(52)34-21-15-10-16-22-34)40-46(7,41(50)39(49)38(31(35)4)45(48,5)6)36(23-37-47(40,53)27-56-37)57-28-60-63(55,58-25-32-17-11-8-12-18-32)59-26-33-19-13-9-14-20-33/h8-22,29-30,35-37,39-40,42,49,53-54H,23-28H2,1-7H3/t30-,35?,36?,37?,39?,40?,42?,46-,47+,48?/m1/s1
• InChIKey: RCWQGKQNCVIDND-ORYQFRQDSA-N
• XLogP: 6.89
• TPSA: 193.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.96
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S,10S)-9-[bis(phenylmethoxy)phosphoryloxymethoxy]-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(4S,10S)-9-[bis(phenylmethoxy)phosphoryloxymethoxy]-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 161437070) is [(4S,10S)-9-[bis(phenylmethoxy)phosphoryloxymethoxy]-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(4S,10S)-9-[bis(phenylmethoxy)phosphoryloxymethoxy]-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(4S,10S)-9-[bis(phenylmethoxy)phosphoryloxymethoxy]-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC1=C2C(O)C(=O)[C@]3(C)C(OCOP(=O)(OCc4ccccc4)OCc4ccccc4)CC4OC[C@@]4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1OC(=O)[C@H](C)C(C)C)C2(C)C.

What is the InChIKey of [(4S,10S)-9-[bis(phenylmethoxy)phosphoryloxymethoxy]-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is RCWQGKQNCVIDND-ORYQFRQDSA-N. The full InChI is InChI=1S/C48H59O14P/c1-29(2)30(3)43(51)61-35-24-48(54)42(62-44(52)34-21-15-10-16-22-34)40-46(7,41(50)39(49)38(31(35)4)45(48,5)6)36(23-37-47(40,53)27-56-37)57-28-60-63(55,58-25-32-17-11-8-12-18-32)59-26-33-19-13-9-14-20-33/h8-22,29-30,35-37,39-40,42,49,53-54H,23-28H2,1-7H3/t30-,35?,36?,37?,39?,40?,42?,46-,47+,48?/m1/s1.

What are the key properties of [(4S,10S)-9-[bis(phenylmethoxy)phosphoryloxymethoxy]-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(4S,10S)-9-[bis(phenylmethoxy)phosphoryloxymethoxy]-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 890.96 g/mol, XLogP of 6.89, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,10S)-9-[bis(phenylmethoxy)phosphoryloxymethoxy]-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 161437070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).