(1R,3S,4S,11S)-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

C36H54N4O7Si — CID 90392123

IUPAC(1R,3S,4S,11S)-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
SMILESCCCCOc1cnc(N(C)C)c2c1C(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
InChIInChI=1S/C36H54N4O7Si/c1-12-14-16-44-24-20-37-33(40(8)9)22-18-21-19-23-28(39(6)7)30-27(34(38-46-30)45-17-15-13-2)32(43)36(23,47-48(10,11)35(3,4)5)31(42)25(21)29(41)26(22)24/h20-21,23,28,41H,12-19H2,1-11H3/t21-,23-,28-,36-/m0/s1
InChIKeyOCHVIHFXJYIYEK-FIRGZHOTSA-N
MW682.93 g/mol
LogP6.78
Rot. Bonds12

About (1R,3S,4S,11S)-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)-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 90392123) has the molecular formula C36H54N4O7Si and a molecular weight of 682.93 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-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-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 CID90392123
Molecular FormulaC36H54N4O7Si
Molecular Weight682.93 g/mol
Exact Mass682.38
IUPAC Name(1R,3S,4S,11S)-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
SMILESCCCCOc1cnc(N(C)C)c2c1C(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
InChIInChI=1S/C36H54N4O7Si/c1-12-14-16-44-24-20-37-33(40(8)9)22-18-21-19-23-28(39(6)7)30-27(34(38-46-30)45-17-15-13-2)32(43)36(23,47-48(10,11)35(3,4)5)31(42)25(21)29(41)26(22)24/h20-21,23,28,41H,12-19H2,1-11H3/t21-,23-,28-,36-/m0/s1
InChIKeyOCHVIHFXJYIYEK-FIRGZHOTSA-N
XLogP6.78
TPSA127.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.93
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

Analyze (1R,3S,4S,11S)-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 with MolForge

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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-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-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 90392123) is (1R,3S,4S,11S)-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)-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)-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 CCCCOc1cnc(N(C)C)c2c1C(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-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 OCHVIHFXJYIYEK-FIRGZHOTSA-N. The full InChI is InChI=1S/C36H54N4O7Si/c1-12-14-16-44-24-20-37-33(40(8)9)22-18-21-19-23-28(39(6)7)30-27(34(38-46-30)45-17-15-13-2)32(43)36(23,47-48(10,11)35(3,4)5)31(42)25(21)29(41)26(22)24/h20-21,23,28,41H,12-19H2,1-11H3/t21-,23-,28-,36-/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-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-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 682.93 g/mol, XLogP of 6.78, 12 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-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 90392123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).