[(4S,10S)-4,12-diacetyloxy-15-[3-(dimethylcarbamoylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C41H50N2O15 — CID 54330832

About [(4S,10S)-4,12-diacetyloxy-15-[3-(dimethylcarbamoylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(4S,10S)-4,12-diacetyloxy-15-[3-(dimethylcarbamoylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 54330832) has the molecular formula C41H50N2O15 and a molecular weight of 810.85 g/mol. Its IUPAC name is [(4S,10S)-4,12-diacetyloxy-15-[3-(dimethylcarbamoylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-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)-4,12-diacetyloxy-15-[3-(dimethylcarbamoylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 54330832
• Molecular Formula: C41H50N2O15
• Molecular Weight: 810.85 g/mol
• Exact Mass: 810.32
• IUPAC Name: [(4S,10S)-4,12-diacetyloxy-15-[3-(dimethylcarbamoylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)OC1C(=O)[C@]2(C)C(O)CC3OC[C@@]3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)N(C)C)c3ccco3)C(C)=C1C2(C)C
• InChI: InChI=1S/C41H50N2O15/c1-20-25(56-36(50)30(47)29(24-15-12-16-53-24)42-37(51)43(7)8)18-41(52)34(57-35(49)23-13-10-9-11-14-23)32-39(6,26(46)17-27-40(32,19-54-27)58-22(3)45)33(48)31(55-21(2)44)28(20)38(41,4)5/h9-16,25-27,29-32,34,46-47,52H,17-19H2,1-8H3,(H,42,51)/t25?,26?,27?,29?,30?,31?,32?,34?,39-,40+,41?/m1/s1
• InChIKey: SYFMMODJQCISTI-HNXONLPSSA-N
• XLogP: 2.17
• TPSA: 237.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.85
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S,10S)-4,12-diacetyloxy-15-[3-(dimethylcarbamoylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-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)-4,12-diacetyloxy-15-[3-(dimethylcarbamoylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 54330832) is [(4S,10S)-4,12-diacetyloxy-15-[3-(dimethylcarbamoylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-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)-4,12-diacetyloxy-15-[3-(dimethylcarbamoylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-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)-4,12-diacetyloxy-15-[3-(dimethylcarbamoylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)OC1C(=O)[C@]2(C)C(O)CC3OC[C@@]3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)N(C)C)c3ccco3)C(C)=C1C2(C)C.

What is the InChIKey of [(4S,10S)-4,12-diacetyloxy-15-[3-(dimethylcarbamoylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-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 SYFMMODJQCISTI-HNXONLPSSA-N. The full InChI is InChI=1S/C41H50N2O15/c1-20-25(56-36(50)30(47)29(24-15-12-16-53-24)42-37(51)43(7)8)18-41(52)34(57-35(49)23-13-10-9-11-14-23)32-39(6,26(46)17-27-40(32,19-54-27)58-22(3)45)33(48)31(55-21(2)44)28(20)38(41,4)5/h9-16,25-27,29-32,34,46-47,52H,17-19H2,1-8H3,(H,42,51)/t25?,26?,27?,29?,30?,31?,32?,34?,39-,40+,41?/m1/s1.

What are the key properties of [(4S,10S)-4,12-diacetyloxy-15-[3-(dimethylcarbamoylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(4S,10S)-4,12-diacetyloxy-15-[3-(dimethylcarbamoylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-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 810.85 g/mol, XLogP of 2.17, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,10S)-4,12-diacetyloxy-15-[3-(dimethylcarbamoylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-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 54330832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).