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

C40H54N4O6Si — CID 67818211

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

(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-18-[(dimethylamino)methyl]-14-hydroxy-16-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione (PubChem CID 67818211) has the molecular formula C40H54N4O6Si and a molecular weight of 714.98 g/mol. Its IUPAC name is (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-18-[(dimethylamino)methyl]-14-hydroxy-16-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione.

Molecular Properties

• Compound Name: (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-18-[(dimethylamino)methyl]-14-hydroxy-16-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione
• PubChem CID: 67818211
• Molecular Formula: C40H54N4O6Si
• Molecular Weight: 714.98 g/mol
• Exact Mass: 714.38
• IUPAC Name: (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-18-[(dimethylamino)methyl]-14-hydroxy-16-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione
• SMILES: Cc1cc(CN(C)C)c(N(C)C)c2c1C(O)=C1C(=O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)c4c(OCc5ccccc5)noc4[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C40H54N4O6Si/c1-23-18-26(21-42(5)6)32(43(7)8)27-19-25-20-28-33(44(9)10)35-31(38(41-49-35)48-22-24-16-14-13-15-17-24)37(47)40(28,50-51(11,12)39(2,3)4)36(46)30(25)34(45)29(23)27/h13-18,25,28,33,45H,19-22H2,1-12H3/t25-,28-,33-,40-/m0/s1
• InChIKey: ZWBIDIQOEPUOGR-MXTJXGLLSA-N
• XLogP: 6.98
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.98
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-4,19-bis(dimethylamino)-18-[(dimethylamino)methyl]-14-hydroxy-16-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione?

The IUPAC name of (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-18-[(dimethylamino)methyl]-14-hydroxy-16-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione (CID 67818211) is (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-18-[(dimethylamino)methyl]-14-hydroxy-16-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione.

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

The canonical SMILES for (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-18-[(dimethylamino)methyl]-14-hydroxy-16-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione is Cc1cc(CN(C)C)c(N(C)C)c2c1C(O)=C1C(=O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)c4c(OCc5ccccc5)noc4[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.

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

The InChIKey is ZWBIDIQOEPUOGR-MXTJXGLLSA-N. The full InChI is InChI=1S/C40H54N4O6Si/c1-23-18-26(21-42(5)6)32(43(7)8)27-19-25-20-28-33(44(9)10)35-31(38(41-49-35)48-22-24-16-14-13-15-17-24)37(47)40(28,50-51(11,12)39(2,3)4)36(46)30(25)34(45)29(23)27/h13-18,25,28,33,45H,19-22H2,1-12H3/t25-,28-,33-,40-/m0/s1.

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

(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-18-[(dimethylamino)methyl]-14-hydroxy-16-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione has a molecular weight of 714.98 g/mol, XLogP of 6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-18-[(dimethylamino)methyl]-14-hydroxy-16-methyl-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione is sourced from PubChem (CID 67818211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).