(1R,3S,4S,11S)-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-17-prop-2-enyl-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione

C39H58N4O7Si — CID 89402380

About (1R,3S,4S,11S)-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-17-prop-2-enyl-6-oxa-7,18-diazapentacyclo[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)-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-17-prop-2-enyl-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione (PubChem CID 89402380) has the molecular formula C39H58N4O7Si and a molecular weight of 723.00 g/mol. Its IUPAC name is (1R,3S,4S,11S)-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-17-prop-2-enyl-6-oxa-7,18-diazapentacyclo[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)-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-17-prop-2-enyl-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione
• PubChem CID: 89402380
• Molecular Formula: C39H58N4O7Si
• Molecular Weight: 723.00 g/mol
• Exact Mass: 722.41
• IUPAC Name: (1R,3S,4S,11S)-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-17-prop-2-enyl-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione
• SMILES: C=CCc1nc(N(C)C)c2c(c1OCCCC)C(O)=C1C(=O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)c4c(OCCCC)noc4[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C39H58N4O7Si/c1-13-16-19-47-32-26(18-15-3)40-36(43(9)10)24-21-23-22-25-30(42(7)8)33-29(37(41-49-33)48-20-17-14-2)35(46)39(25,50-51(11,12)38(4,5)6)34(45)27(23)31(44)28(24)32/h15,23,25,30,44H,3,13-14,16-22H2,1-2,4-12H3/t23-,25-,30-,39-/m0/s1
• InChIKey: MAFDQRSSHZCOCV-DNAWTUROSA-N
• XLogP: 7.51
• TPSA: 127.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.00
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,11S)-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-17-prop-2-enyl-6-oxa-7,18-diazapentacyclo[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)-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-17-prop-2-enyl-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione (CID 89402380) is (1R,3S,4S,11S)-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-17-prop-2-enyl-6-oxa-7,18-diazapentacyclo[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)-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-17-prop-2-enyl-6-oxa-7,18-diazapentacyclo[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)-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-17-prop-2-enyl-6-oxa-7,18-diazapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15(20),16,18-hexaene-10,12-dione is C=CCc1nc(N(C)C)c2c(c1OCCCC)C(O)=C1C(=O)[C@]3(O[Si](C)(C)C(C)(C)C)C(=O)c4c(OCCCC)noc4[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.

What is the InChIKey of (1R,3S,4S,11S)-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-17-prop-2-enyl-6-oxa-7,18-diazapentacyclo[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 MAFDQRSSHZCOCV-DNAWTUROSA-N. The full InChI is InChI=1S/C39H58N4O7Si/c1-13-16-19-47-32-26(18-15-3)40-36(43(9)10)24-21-23-22-25-30(42(7)8)33-29(37(41-49-33)48-20-17-14-2)35(46)39(25,50-51(11,12)38(4,5)6)34(45)27(23)31(44)28(24)32/h15,23,25,30,44H,3,13-14,16-22H2,1-2,4-12H3/t23-,25-,30-,39-/m0/s1.

What are the key properties of (1R,3S,4S,11S)-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-17-prop-2-enyl-6-oxa-7,18-diazapentacyclo[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)-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-17-prop-2-enyl-6-oxa-7,18-diazapentacyclo[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 723.00 g/mol, XLogP of 7.51, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S,11S)-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-17-prop-2-enyl-6-oxa-7,18-diazapentacyclo[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 89402380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).