(1S,2R,5S,6S,13S,14S,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;(1S,2R,5S,6S,13S,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;methane

C53H88N4O6Si2 — CID 159991749

IUPAC(1S,2R,5S,6S,13S,14S,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;(1S,2R,5S,6S,13S,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;methane
SMILESC.CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H]2[C@]1(C)CCC1=CC3=C[C@H](O)[C@@H](N=[N+]=[N-])C[C@]34CC[C@@]12O4.CNC[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC3=C[C@@H]1O)CC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]14
InChIInChI=1S/C27H45NO3Si.C25H39N3O3Si.CH4/c1-24(2,3)32(6,7)30-23-9-8-22-25(23,4)11-10-19-14-20-15-21(29)18(17-28-5)16-26(20)12-13-27(19,22)31-26;1-22(2,3)32(5,6)30-21-8-7-20-23(21,4)10-9-16-13-17-14-19(29)18(27-28-26)15-24(17)11-12-25(16,20)31-24;/h14-15,18,21-23,28-29H,8-13,16-17H2,1-7H3;13-14,18-21,29H,7-12,15H2,1-6H3;1H4/t18-,21+,22-,23+,25+,26-,27-;18-,19-,20+,21-,23-,24+,25+;/m10./s1
InChIKeyOHAMVJZNYGWKFA-DWISTJTASA-N
MW933.48 g/mol
LogP12.16
Rot. Bonds7

About (1S,2R,5S,6S,13S,14S,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;(1S,2R,5S,6S,13S,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;methane

(1S,2R,5S,6S,13S,14S,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;(1S,2R,5S,6S,13S,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;methane (PubChem CID 159991749) has the molecular formula C53H88N4O6Si2 and a molecular weight of 933.48 g/mol. Its IUPAC name is (1S,2R,5S,6S,13S,14S,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;(1S,2R,5S,6S,13S,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;methane.

Molecular Properties

Compound Name(1S,2R,5S,6S,13S,14S,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;(1S,2R,5S,6S,13S,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;methane
PubChem CID159991749
Molecular FormulaC53H88N4O6Si2
Molecular Weight933.48 g/mol
Exact Mass932.62
IUPAC Name(1S,2R,5S,6S,13S,14S,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;(1S,2R,5S,6S,13S,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;methane
SMILESC.CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H]2[C@]1(C)CCC1=CC3=C[C@H](O)[C@@H](N=[N+]=[N-])C[C@]34CC[C@@]12O4.CNC[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC3=C[C@@H]1O)CC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]14
InChIInChI=1S/C27H45NO3Si.C25H39N3O3Si.CH4/c1-24(2,3)32(6,7)30-23-9-8-22-25(23,4)11-10-19-14-20-15-21(29)18(17-28-5)16-26(20)12-13-27(19,22)31-26;1-22(2,3)32(5,6)30-21-8-7-20-23(21,4)10-9-16-13-17-14-19(29)18(27-28-26)15-24(17)11-12-25(16,20)31-24;/h14-15,18,21-23,28-29H,8-13,16-17H2,1-7H3;13-14,18-21,29H,7-12,15H2,1-6H3;1H4/t18-,21+,22-,23+,25+,26-,27-;18-,19-,20+,21-,23-,24+,25+;/m10./s1
InChIKeyOHAMVJZNYGWKFA-DWISTJTASA-N
XLogP12.16
TPSA138.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.48
LogP ≤ 512.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (1S,2R,5S,6S,13S,14S,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;(1S,2R,5S,6S,13S,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,13S,14S,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;(1S,2R,5S,6S,13S,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;methane?
The IUPAC name of (1S,2R,5S,6S,13S,14S,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;(1S,2R,5S,6S,13S,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;methane (CID 159991749) is (1S,2R,5S,6S,13S,14S,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;(1S,2R,5S,6S,13S,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;methane.
What is the SMILES notation for (1S,2R,5S,6S,13S,14S,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;(1S,2R,5S,6S,13S,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;methane?
The canonical SMILES for (1S,2R,5S,6S,13S,14S,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;(1S,2R,5S,6S,13S,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;methane is C.CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H]2[C@]1(C)CCC1=CC3=C[C@H](O)[C@@H](N=[N+]=[N-])C[C@]34CC[C@@]12O4.CNC[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC3=C[C@@H]1O)CC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]14.
What is the InChIKey of (1S,2R,5S,6S,13S,14S,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;(1S,2R,5S,6S,13S,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;methane?
The InChIKey is OHAMVJZNYGWKFA-DWISTJTASA-N. The full InChI is InChI=1S/C27H45NO3Si.C25H39N3O3Si.CH4/c1-24(2,3)32(6,7)30-23-9-8-22-25(23,4)11-10-19-14-20-15-21(29)18(17-28-5)16-26(20)12-13-27(19,22)31-26;1-22(2,3)32(5,6)30-21-8-7-20-23(21,4)10-9-16-13-17-14-19(29)18(27-28-26)15-24(17)11-12-25(16,20)31-24;/h14-15,18,21-23,28-29H,8-13,16-17H2,1-7H3;13-14,18-21,29H,7-12,15H2,1-6H3;1H4/t18-,21+,22-,23+,25+,26-,27-;18-,19-,20+,21-,23-,24+,25+;/m10./s1.
What are the key properties of (1S,2R,5S,6S,13S,14S,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;(1S,2R,5S,6S,13S,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;methane?
(1S,2R,5S,6S,13S,14S,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;(1S,2R,5S,6S,13S,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;methane has a molecular weight of 933.48 g/mol, XLogP of 12.16, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,13S,14S,16R)-14-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;(1S,2R,5S,6S,13S,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-13-ol;methane is sourced from PubChem (CID 159991749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).