(5R,8S)-8-amino-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid

C21H32N2O7SSi — CID 22850862

IUPAC(5R,8S)-8-amino-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid
SMILESCOc1cc(O[Si](C)(C)C(C)(C)C)c2c(c1)C(=O)OC[C@H](N)C(=O)N[C@H](C(=O)O)CSC2
InChIInChI=1S/C21H32N2O7SSi/c1-21(2,3)32(5,6)30-17-8-12(28-4)7-13-14(17)10-31-11-16(19(25)26)23-18(24)15(22)9-29-20(13)27/h7-8,15-16H,9-11,22H2,1-6H3,(H,23,24)(H,25,26)/t15-,16-/m0/s1
InChIKeyDIOQJCOTCDSYLJ-HOTGVXAUSA-N
MW484.65 g/mol
LogP2.38
Rot. Bonds4

About (5R,8S)-8-amino-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid

(5R,8S)-8-amino-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid (PubChem CID 22850862) has the molecular formula C21H32N2O7SSi and a molecular weight of 484.65 g/mol. Its IUPAC name is (5R,8S)-8-amino-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid.

Molecular Properties

Compound Name(5R,8S)-8-amino-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid
PubChem CID22850862
Molecular FormulaC21H32N2O7SSi
Molecular Weight484.65 g/mol
Exact Mass484.17
IUPAC Name(5R,8S)-8-amino-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid
SMILESCOc1cc(O[Si](C)(C)C(C)(C)C)c2c(c1)C(=O)OC[C@H](N)C(=O)N[C@H](C(=O)O)CSC2
InChIInChI=1S/C21H32N2O7SSi/c1-21(2,3)32(5,6)30-17-8-12(28-4)7-13-14(17)10-31-11-16(19(25)26)23-18(24)15(22)9-29-20(13)27/h7-8,15-16H,9-11,22H2,1-6H3,(H,23,24)(H,25,26)/t15-,16-/m0/s1
InChIKeyDIOQJCOTCDSYLJ-HOTGVXAUSA-N
XLogP2.38
TPSA137.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,8S)-8-amino-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid?
The IUPAC name of (5R,8S)-8-amino-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid (CID 22850862) is (5R,8S)-8-amino-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid.
What is the SMILES notation for (5R,8S)-8-amino-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid?
The canonical SMILES for (5R,8S)-8-amino-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid is COc1cc(O[Si](C)(C)C(C)(C)C)c2c(c1)C(=O)OC[C@H](N)C(=O)N[C@H](C(=O)O)CSC2.
What is the InChIKey of (5R,8S)-8-amino-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid?
The InChIKey is DIOQJCOTCDSYLJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H32N2O7SSi/c1-21(2,3)32(5,6)30-17-8-12(28-4)7-13-14(17)10-31-11-16(19(25)26)23-18(24)15(22)9-29-20(13)27/h7-8,15-16H,9-11,22H2,1-6H3,(H,23,24)(H,25,26)/t15-,16-/m0/s1.
What are the key properties of (5R,8S)-8-amino-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid?
(5R,8S)-8-amino-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid has a molecular weight of 484.65 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-8-amino-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid is sourced from PubChem (CID 22850862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).