[(1S,17S,18S,19S)-17-tri(propan-2-yl)silyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate

C27H39NO5Si — CID 57400300

IUPAC[(1S,17S,18S,19S)-17-tri(propan-2-yl)silyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C)[C@H]23)OCO4
InChIInChI=1S/C27H39NO5Si/c1-15(2)34(16(3)4,17(5)6)33-24-10-19-8-9-28-13-20-11-22-23(31-14-30-22)12-21(20)25(26(19)28)27(24)32-18(7)29/h10-12,15-17,24-27H,8-9,13-14H2,1-7H3/t24-,25-,26+,27+/m0/s1
InChIKeyCLIYGJMARZASGI-GWMMUDDPSA-N
MW485.70 g/mol
LogP5.52
Rot. Bonds6

About [(1S,17S,18S,19S)-17-tri(propan-2-yl)silyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate

[(1S,17S,18S,19S)-17-tri(propan-2-yl)silyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate (PubChem CID 57400300) has the molecular formula C27H39NO5Si and a molecular weight of 485.70 g/mol. Its IUPAC name is [(1S,17S,18S,19S)-17-tri(propan-2-yl)silyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate.

Molecular Properties

Compound Name[(1S,17S,18S,19S)-17-tri(propan-2-yl)silyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate
PubChem CID57400300
Molecular FormulaC27H39NO5Si
Molecular Weight485.70 g/mol
Exact Mass485.26
IUPAC Name[(1S,17S,18S,19S)-17-tri(propan-2-yl)silyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C)[C@H]23)OCO4
InChIInChI=1S/C27H39NO5Si/c1-15(2)34(16(3)4,17(5)6)33-24-10-19-8-9-28-13-20-11-22-23(31-14-30-22)12-21(20)25(26(19)28)27(24)32-18(7)29/h10-12,15-17,24-27H,8-9,13-14H2,1-7H3/t24-,25-,26+,27+/m0/s1
InChIKeyCLIYGJMARZASGI-GWMMUDDPSA-N
XLogP5.52
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.70
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,17S,18S,19S)-17-tri(propan-2-yl)silyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,17S,18S,19S)-17-tri(propan-2-yl)silyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate?
The IUPAC name of [(1S,17S,18S,19S)-17-tri(propan-2-yl)silyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate (CID 57400300) is [(1S,17S,18S,19S)-17-tri(propan-2-yl)silyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate.
What is the SMILES notation for [(1S,17S,18S,19S)-17-tri(propan-2-yl)silyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate?
The canonical SMILES for [(1S,17S,18S,19S)-17-tri(propan-2-yl)silyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate is CC(=O)O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C)[C@H]23)OCO4.
What is the InChIKey of [(1S,17S,18S,19S)-17-tri(propan-2-yl)silyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate?
The InChIKey is CLIYGJMARZASGI-GWMMUDDPSA-N. The full InChI is InChI=1S/C27H39NO5Si/c1-15(2)34(16(3)4,17(5)6)33-24-10-19-8-9-28-13-20-11-22-23(31-14-30-22)12-21(20)25(26(19)28)27(24)32-18(7)29/h10-12,15-17,24-27H,8-9,13-14H2,1-7H3/t24-,25-,26+,27+/m0/s1.
What are the key properties of [(1S,17S,18S,19S)-17-tri(propan-2-yl)silyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate?
[(1S,17S,18S,19S)-17-tri(propan-2-yl)silyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate has a molecular weight of 485.70 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,17S,18S,19S)-17-tri(propan-2-yl)silyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate is sourced from PubChem (CID 57400300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).