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

C52H71NO12 — CID 58291153

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

3-O-tert-butyl 5-O-[(1R,2S,3R,4R,7R,9S,10S)-1-hydroxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-9-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 58291153) has the molecular formula C52H71NO12 and a molecular weight of 902.13 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-[(1R,2S,3R,4R,7R,9S,10S)-1-hydroxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-9-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-tert-butyl 5-O-[(1R,2S,3R,4R,7R,9S,10S)-1-hydroxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-9-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
• PubChem CID: 58291153
• Molecular Formula: C52H71NO12
• Molecular Weight: 902.13 g/mol
• Exact Mass: 901.50
• IUPAC Name: 3-O-tert-butyl 5-O-[(1R,2S,3R,4R,7R,9S,10S)-1-hydroxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-9-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate
• SMILES: COc1cc(C)ccc1C1O[C@@H](C(=O)OC2C[C@@]3(O)[C@@H](C)[C@@H]4[C@]5(C)CO[C@@H]5C[C@H](OC(=O)OCc5ccccc5)[C@@]4(C)C(=O)C(C)C(=C2C)C3(C)C)[C@H](CC(C)C)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C52H71NO12/c1-28(2)22-35-41(64-44(53(35)46(56)65-48(7,8)9)34-21-20-29(3)23-36(34)59-14)45(55)62-37-25-52(58)32(6)42-50(12)27-61-38(50)24-39(63-47(57)60-26-33-18-16-15-17-19-33)51(42,13)43(54)31(5)40(30(37)4)49(52,10)11/h15-21,23,28,31-32,35,37-39,41-42,44,58H,22,24-27H2,1-14H3/t31?,32-,35-,37?,38+,39-,41+,42+,44?,50+,51+,52+/m0/s1
• InChIKey: XWHOAIJQNLCTPJ-FDLXDTCISA-N
• XLogP: 9.45
• TPSA: 156.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.13
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 3-O-tert-butyl 5-O-[(1R,2S,3R,4R,7R,9S,10S)-1-hydroxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-9-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate (CID 58291153) is 3-O-tert-butyl 5-O-[(1R,2S,3R,4R,7R,9S,10S)-1-hydroxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-9-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate.

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

The canonical SMILES for 3-O-tert-butyl 5-O-[(1R,2S,3R,4R,7R,9S,10S)-1-hydroxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-9-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate is COc1cc(C)ccc1C1O[C@@H](C(=O)OC2C[C@@]3(O)[C@@H](C)[C@@H]4[C@]5(C)CO[C@@H]5C[C@H](OC(=O)OCc5ccccc5)[C@@]4(C)C(=O)C(C)C(=C2C)C3(C)C)[C@H](CC(C)C)N1C(=O)OC(C)(C)C.

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

The InChIKey is XWHOAIJQNLCTPJ-FDLXDTCISA-N. The full InChI is InChI=1S/C52H71NO12/c1-28(2)22-35-41(64-44(53(35)46(56)65-48(7,8)9)34-21-20-29(3)23-36(34)59-14)45(55)62-37-25-52(58)32(6)42-50(12)27-61-38(50)24-39(63-47(57)60-26-33-18-16-15-17-19-33)51(42,13)43(54)31(5)40(30(37)4)49(52,10)11/h15-21,23,28,31-32,35,37-39,41-42,44,58H,22,24-27H2,1-14H3/t31?,32-,35-,37?,38+,39-,41+,42+,44?,50+,51+,52+/m0/s1.

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

3-O-tert-butyl 5-O-[(1R,2S,3R,4R,7R,9S,10S)-1-hydroxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-9-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 902.13 g/mol, XLogP of 9.45, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-tert-butyl 5-O-[(1R,2S,3R,4R,7R,9S,10S)-1-hydroxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-9-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2-(2-methoxy-4-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 58291153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).