(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-methoxy-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione

C45H54N2O9Si — CID 123751385

About (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-methoxy-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione

(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-methoxy-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione (PubChem CID 123751385) has the molecular formula C45H54N2O9Si and a molecular weight of 795.02 g/mol. Its IUPAC name is (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-methoxy-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione.

Molecular Properties

• Compound Name: (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-methoxy-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione
• PubChem CID: 123751385
• Molecular Formula: C45H54N2O9Si
• Molecular Weight: 795.02 g/mol
• Exact Mass: 794.36
• IUPAC Name: (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-methoxy-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione
• SMILES: COc1cc(OCc2ccccc2)c2c(c1OC(C)C)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)C1C2=O
• InChI: InChI=1S/C45H54N2O9Si/c1-26(2)54-39-30-21-29-22-31-37(47(6)7)40-36(43(46-55-40)53-25-28-19-15-12-16-20-28)42(50)45(31,56-57(9,10)44(3,4)5)41(49)34(29)38(48)35(30)32(23-33(39)51-8)52-24-27-17-13-11-14-18-27/h11-20,23,26,29,31,34,37H,21-22,24-25H2,1-10H3/t29-,31-,34?,37-,45-/m0/s1
• InChIKey: KTXMMUPKYKRELH-WNYRBIMPSA-N
• XLogP: 8.45
• TPSA: 126.63 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.02
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-methoxy-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione?

The IUPAC name of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-methoxy-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione (CID 123751385) is (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-methoxy-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione.

What is the SMILES notation for (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-methoxy-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione?

The canonical SMILES for (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-methoxy-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione is COc1cc(OCc2ccccc2)c2c(c1OC(C)C)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)C1C2=O.

What is the InChIKey of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-methoxy-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione?

The InChIKey is KTXMMUPKYKRELH-WNYRBIMPSA-N. The full InChI is InChI=1S/C45H54N2O9Si/c1-26(2)54-39-30-21-29-22-31-37(47(6)7)40-36(43(46-55-40)53-25-28-19-15-12-16-20-28)42(50)45(31,56-57(9,10)44(3,4)5)41(49)34(29)38(48)35(30)32(23-33(39)51-8)52-24-27-17-13-11-14-18-27/h11-20,23,26,29,31,34,37H,21-22,24-25H2,1-10H3/t29-,31-,34?,37-,45-/m0/s1.

What are the key properties of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-methoxy-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione?

(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-18-methoxy-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione has a molecular weight of 795.02 g/mol, XLogP of 8.45, 12 rotatable bonds, 0 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-methoxy-8,16-bis(phenylmethoxy)-19-propan-2-yloxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,15(20),16,18-pentaene-10,12,14-trione is sourced from PubChem (CID 123751385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).