5-O-[(1R,2R,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (2R,4S)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate

About 5-O-[(1R,2R,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (2R,4S)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate

5-O-[(1R,2R,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (2R,4S)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 118441098) has the molecular formula C52H63NO11 and a molecular weight of 878.07 g/mol. Its IUPAC name is 5-O-[(1R,2R,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (2R,4S)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

Compound Name	5-O-[(1R,2R,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (2R,4S)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
PubChem CID	118441098
Molecular Formula	C52H63NO11
Molecular Weight	878.07 g/mol
Exact Mass	877.44
IUPAC Name	5-O-[(1R,2R,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (2R,4S)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
SMILES	CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](c3ccccc3)[C@]3(O)C[C@H](OC(=O)C4O[C@H](c5ccc(C)cc5)N(C(=O)OC(C)(C)C)[C@H]4c4ccccc4)C(C)=C([C@@H](C)C(=O)[C@]12C)C3(C)C
InChI	InChI=1S/C52H63NO11/c1-29-22-24-35(25-23-29)45-53(47(57)64-48(5,6)7)41(34-20-16-13-17-21-34)42(62-45)46(56)61-36-27-52(58)40(33-18-14-12-15-19-33)43-50(10,44(55)31(3)39(30(36)2)49(52,8)9)37(59-11)26-38-51(43,28-60-38)63-32(4)54/h12-25,31,36-38,40-43,45,58H,26-28H2,1-11H3/t31-,36+,37+,38-,40+,41+,42?,43+,45-,50-,51+,52-/m1/s1
InChIKey	QFSVPFFPRUWJBV-QMSZCCIJSA-N
XLogP	8.50
TPSA	147.13 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	7
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.07
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-O-[(1R,2R,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (2R,4S)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?

The IUPAC name of 5-O-[(1R,2R,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (2R,4S)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate (CID 118441098) is 5-O-[(1R,2R,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (2R,4S)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[(1R,2R,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (2R,4S)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[(1R,2R,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (2R,4S)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate is CO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](c3ccccc3)[C@]3(O)C[C@H](OC(=O)C4O[C@H](c5ccc(C)cc5)N(C(=O)OC(C)(C)C)[C@H]4c4ccccc4)C(C)=C([C@@H](C)C(=O)[C@]12C)C3(C)C.

What is the InChIKey of 5-O-[(1R,2R,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (2R,4S)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?

The InChIKey is QFSVPFFPRUWJBV-QMSZCCIJSA-N. The full InChI is InChI=1S/C52H63NO11/c1-29-22-24-35(25-23-29)45-53(47(57)64-48(5,6)7)41(34-20-16-13-17-21-34)42(62-45)46(56)61-36-27-52(58)40(33-18-14-12-15-19-33)43-50(10,44(55)31(3)39(30(36)2)49(52,8)9)37(59-11)26-38-51(43,28-60-38)63-32(4)54/h12-25,31,36-38,40-43,45,58H,26-28H2,1-11H3/t31-,36+,37+,38-,40+,41+,42?,43+,45-,50-,51+,52-/m1/s1.

What are the key properties of 5-O-[(1R,2R,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (2R,4S)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?

Where does this data come from?

All data for 5-O-[(1R,2R,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-9-methoxy-10,12,14,17,17-pentamethyl-11-oxo-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 3-O-tert-butyl (2R,4S)-2-(4-methylphenyl)-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 118441098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).