(1S,2S,3R,7S,11S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-5,14-diphenyl-17-oxa-5,14-diazapentacyclo[9.5.1.02,10.03,7.012,16]heptadec-9-ene-4,6,13,15-tetrone

C32H34N2O6Si — CID 10840801

IUPAC(1S,2S,3R,7S,11S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-5,14-diphenyl-17-oxa-5,14-diazapentacyclo[9.5.1.02,10.03,7.012,16]heptadec-9-ene-4,6,13,15-tetrone
SMILESCC(C)(C)[Si](C)(C)OC1=C2[C@@H]([C@@H]3O[C@H]2[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1
InChIInChI=1S/C32H34N2O6Si/c1-32(2,3)41(4,5)40-20-16-19-21(29(36)33(28(19)35)17-12-8-6-9-13-17)23-22(20)26-24-25(27(23)39-26)31(38)34(30(24)37)18-14-10-7-11-15-18/h6-15,19,21,23-27H,16H2,1-5H3/t19-,21-,23-,24-,25+,26+,27-/m0/s1
InChIKeyYWBWYVQLKDYDPM-WGNKXAHJSA-N
MW570.72 g/mol
LogP4.67
Rot. Bonds4

About (1S,2S,3R,7S,11S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-5,14-diphenyl-17-oxa-5,14-diazapentacyclo[9.5.1.02,10.03,7.012,16]heptadec-9-ene-4,6,13,15-tetrone

(1S,2S,3R,7S,11S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-5,14-diphenyl-17-oxa-5,14-diazapentacyclo[9.5.1.02,10.03,7.012,16]heptadec-9-ene-4,6,13,15-tetrone (PubChem CID 10840801) has the molecular formula C32H34N2O6Si and a molecular weight of 570.72 g/mol. Its IUPAC name is (1S,2S,3R,7S,11S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-5,14-diphenyl-17-oxa-5,14-diazapentacyclo[9.5.1.02,10.03,7.012,16]heptadec-9-ene-4,6,13,15-tetrone.

Molecular Properties

Compound Name(1S,2S,3R,7S,11S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-5,14-diphenyl-17-oxa-5,14-diazapentacyclo[9.5.1.02,10.03,7.012,16]heptadec-9-ene-4,6,13,15-tetrone
PubChem CID10840801
Molecular FormulaC32H34N2O6Si
Molecular Weight570.72 g/mol
Exact Mass570.22
IUPAC Name(1S,2S,3R,7S,11S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-5,14-diphenyl-17-oxa-5,14-diazapentacyclo[9.5.1.02,10.03,7.012,16]heptadec-9-ene-4,6,13,15-tetrone
SMILESCC(C)(C)[Si](C)(C)OC1=C2[C@@H]([C@@H]3O[C@H]2[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1
InChIInChI=1S/C32H34N2O6Si/c1-32(2,3)41(4,5)40-20-16-19-21(29(36)33(28(19)35)17-12-8-6-9-13-17)23-22(20)26-24-25(27(23)39-26)31(38)34(30(24)37)18-14-10-7-11-15-18/h6-15,19,21,23-27H,16H2,1-5H3/t19-,21-,23-,24-,25+,26+,27-/m0/s1
InChIKeyYWBWYVQLKDYDPM-WGNKXAHJSA-N
XLogP4.67
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.72
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,7S,11S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-5,14-diphenyl-17-oxa-5,14-diazapentacyclo[9.5.1.02,10.03,7.012,16]heptadec-9-ene-4,6,13,15-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,7S,11S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-5,14-diphenyl-17-oxa-5,14-diazapentacyclo[9.5.1.02,10.03,7.012,16]heptadec-9-ene-4,6,13,15-tetrone?
The IUPAC name of (1S,2S,3R,7S,11S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-5,14-diphenyl-17-oxa-5,14-diazapentacyclo[9.5.1.02,10.03,7.012,16]heptadec-9-ene-4,6,13,15-tetrone (CID 10840801) is (1S,2S,3R,7S,11S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-5,14-diphenyl-17-oxa-5,14-diazapentacyclo[9.5.1.02,10.03,7.012,16]heptadec-9-ene-4,6,13,15-tetrone.
What is the SMILES notation for (1S,2S,3R,7S,11S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-5,14-diphenyl-17-oxa-5,14-diazapentacyclo[9.5.1.02,10.03,7.012,16]heptadec-9-ene-4,6,13,15-tetrone?
The canonical SMILES for (1S,2S,3R,7S,11S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-5,14-diphenyl-17-oxa-5,14-diazapentacyclo[9.5.1.02,10.03,7.012,16]heptadec-9-ene-4,6,13,15-tetrone is CC(C)(C)[Si](C)(C)OC1=C2[C@@H]([C@@H]3O[C@H]2[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2C1.
What is the InChIKey of (1S,2S,3R,7S,11S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-5,14-diphenyl-17-oxa-5,14-diazapentacyclo[9.5.1.02,10.03,7.012,16]heptadec-9-ene-4,6,13,15-tetrone?
The InChIKey is YWBWYVQLKDYDPM-WGNKXAHJSA-N. The full InChI is InChI=1S/C32H34N2O6Si/c1-32(2,3)41(4,5)40-20-16-19-21(29(36)33(28(19)35)17-12-8-6-9-13-17)23-22(20)26-24-25(27(23)39-26)31(38)34(30(24)37)18-14-10-7-11-15-18/h6-15,19,21,23-27H,16H2,1-5H3/t19-,21-,23-,24-,25+,26+,27-/m0/s1.
What are the key properties of (1S,2S,3R,7S,11S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-5,14-diphenyl-17-oxa-5,14-diazapentacyclo[9.5.1.02,10.03,7.012,16]heptadec-9-ene-4,6,13,15-tetrone?
(1S,2S,3R,7S,11S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-5,14-diphenyl-17-oxa-5,14-diazapentacyclo[9.5.1.02,10.03,7.012,16]heptadec-9-ene-4,6,13,15-tetrone has a molecular weight of 570.72 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,7S,11S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-5,14-diphenyl-17-oxa-5,14-diazapentacyclo[9.5.1.02,10.03,7.012,16]heptadec-9-ene-4,6,13,15-tetrone is sourced from PubChem (CID 10840801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).