(1R,3S,4S,11S)-17-amino-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-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

C36H55N5O7Si — CID 90392132

About (1R,3S,4S,11S)-17-amino-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-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)-17-amino-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-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 90392132) has the molecular formula C36H55N5O7Si and a molecular weight of 697.95 g/mol. Its IUPAC name is (1R,3S,4S,11S)-17-amino-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-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)-17-amino-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-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: 90392132
• Molecular Formula: C36H55N5O7Si
• Molecular Weight: 697.95 g/mol
• Exact Mass: 697.39
• IUPAC Name: (1R,3S,4S,11S)-17-amino-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-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: CCCCOc1noc2c1C(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)c4c(c(N(C)C)nc(N)c4OCCCC)C[C@H]3C[C@H]1[C@@H]2N(C)C
• InChI: InChI=1S/C36H55N5O7Si/c1-12-14-16-45-29-24-21(33(41(8)9)38-32(29)37)18-20-19-22-26(40(6)7)28-25(34(39-47-28)46-17-15-13-2)31(44)36(22,30(43)23(20)27(24)42)48-49(10,11)35(3,4)5/h20,22,26,42H,12-19H2,1-11H3,(H2,37,38)/t20-,22-,26-,36-/m0/s1
• InChIKey: MDUFSGSCNOMELU-UVPKIVKCSA-N
• XLogP: 6.37
• TPSA: 153.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.95
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,11S)-17-amino-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-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)-17-amino-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-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 90392132) is (1R,3S,4S,11S)-17-amino-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-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)-17-amino-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-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)-17-amino-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-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 CCCCOc1noc2c1C(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)c4c(c(N(C)C)nc(N)c4OCCCC)C[C@H]3C[C@H]1[C@@H]2N(C)C.

What is the InChIKey of (1R,3S,4S,11S)-17-amino-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-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 MDUFSGSCNOMELU-UVPKIVKCSA-N. The full InChI is InChI=1S/C36H55N5O7Si/c1-12-14-16-45-29-24-21(33(41(8)9)38-32(29)37)18-20-19-22-26(40(6)7)28-25(34(39-47-28)46-17-15-13-2)31(44)36(22,30(43)23(20)27(24)42)48-49(10,11)35(3,4)5/h20,22,26,42H,12-19H2,1-11H3,(H2,37,38)/t20-,22-,26-,36-/m0/s1.

What are the key properties of (1R,3S,4S,11S)-17-amino-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-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)-17-amino-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-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 697.95 g/mol, XLogP of 6.37, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S,11S)-17-amino-8,16-dibutoxy-11-[tert-butyl(dimethyl)silyl]oxy-4,19-bis(dimethylamino)-14-hydroxy-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 90392132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).