(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-14-hydroxy-8,16-bis(phenylmethoxy)-19-pyrrolidin-1-yl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione

C52H68N4O7Si — CID 67818561

About (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-14-hydroxy-8,16-bis(phenylmethoxy)-19-pyrrolidin-1-yl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione

(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-14-hydroxy-8,16-bis(phenylmethoxy)-19-pyrrolidin-1-yl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione (PubChem CID 67818561) has the molecular formula C52H68N4O7Si and a molecular weight of 889.22 g/mol. Its IUPAC name is (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-14-hydroxy-8,16-bis(phenylmethoxy)-19-pyrrolidin-1-yl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione.

Molecular Properties

• Compound Name: (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-14-hydroxy-8,16-bis(phenylmethoxy)-19-pyrrolidin-1-yl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione
• PubChem CID: 67818561
• Molecular Formula: C52H68N4O7Si
• Molecular Weight: 889.22 g/mol
• Exact Mass: 888.49
• IUPAC Name: (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-14-hydroxy-8,16-bis(phenylmethoxy)-19-pyrrolidin-1-yl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione
• SMILES: C[C@@H](NCc1cc(OCc2ccccc2)c2c(c1N1CCCC1)C[C@H]1C[C@H]3[C@H](N(C)C)c4onc(OCc5ccccc5)c4C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(=O)C1=C2O)C(C)(C)C
• InChI: InChI=1S/C52H68N4O7Si/c1-32(50(2,3)4)53-29-36-28-39(60-30-33-20-14-12-15-21-33)41-37(43(36)56-24-18-19-25-56)26-35-27-38-44(55(8)9)46-42(49(54-62-46)61-31-34-22-16-13-17-23-34)48(59)52(38,47(58)40(35)45(41)57)63-64(10,11)51(5,6)7/h12-17,20-23,28,32,35,38,44,53,57H,18-19,24-27,29-31H2,1-11H3/t32-,35+,38+,44+,52+/m1/s1
• InChIKey: DFQXIISBDLFWPZ-NGIUJKNWSA-N
• XLogP: 10.25
• TPSA: 126.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.22
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-14-hydroxy-8,16-bis(phenylmethoxy)-19-pyrrolidin-1-yl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?

The IUPAC name of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-14-hydroxy-8,16-bis(phenylmethoxy)-19-pyrrolidin-1-yl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione (CID 67818561) is (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-14-hydroxy-8,16-bis(phenylmethoxy)-19-pyrrolidin-1-yl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione.

What is the SMILES notation for (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-14-hydroxy-8,16-bis(phenylmethoxy)-19-pyrrolidin-1-yl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?

The canonical SMILES for (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-14-hydroxy-8,16-bis(phenylmethoxy)-19-pyrrolidin-1-yl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione is C[C@@H](NCc1cc(OCc2ccccc2)c2c(c1N1CCCC1)C[C@H]1C[C@H]3[C@H](N(C)C)c4onc(OCc5ccccc5)c4C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(=O)C1=C2O)C(C)(C)C.

What is the InChIKey of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-14-hydroxy-8,16-bis(phenylmethoxy)-19-pyrrolidin-1-yl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?

The InChIKey is DFQXIISBDLFWPZ-NGIUJKNWSA-N. The full InChI is InChI=1S/C52H68N4O7Si/c1-32(50(2,3)4)53-29-36-28-39(60-30-33-20-14-12-15-21-33)41-37(43(36)56-24-18-19-25-56)26-35-27-38-44(55(8)9)46-42(49(54-62-46)61-31-34-22-16-13-17-23-34)48(59)52(38,47(58)40(35)45(41)57)63-64(10,11)51(5,6)7/h12-17,20-23,28,32,35,38,44,53,57H,18-19,24-27,29-31H2,1-11H3/t32-,35+,38+,44+,52+/m1/s1.

What are the key properties of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-14-hydroxy-8,16-bis(phenylmethoxy)-19-pyrrolidin-1-yl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione?

(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-14-hydroxy-8,16-bis(phenylmethoxy)-19-pyrrolidin-1-yl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione has a molecular weight of 889.22 g/mol, XLogP of 10.25, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-[[[(2R)-3,3-dimethylbutan-2-yl]amino]methyl]-14-hydroxy-8,16-bis(phenylmethoxy)-19-pyrrolidin-1-yl-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaene-10,12-dione is sourced from PubChem (CID 67818561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).