sodium;(3S,6R,10S)-4-acetyl-2-oxo-8-[[1-[2-oxo-2-(trityloxyamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride

C33H30N7NaO7S — CID 173338918

IUPACsodium;(3S,6R,10S)-4-acetyl-2-oxo-8-[[1-[2-oxo-2-(trityloxyamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
SMILESCC(=O)N1C[C@H]2OC(CSc3nnnn3CC(=O)NOC(c3ccccc3)(c3ccccc3)c3ccccc3)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23.[H-].[Na+]
InChIInChI=1S/C33H29N7O7S.Na.H/c1-20(41)38-17-24-27-29(38)30(43)40(27)28(31(44)45)25(46-24)19-48-32-34-36-37-39(32)18-26(42)35-47-33(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;;/h2-16,24,27,29H,17-19H2,1H3,(H,35,42)(H,44,45);;/q;+1;-1/t24-,27-,29+;;/m1../s1
InChIKeyKRRWEKLWQDMJND-MMWCWGMZSA-N
MW691.70 g/mol
LogP-0.94
Rot. Bonds11

About sodium;(3S,6R,10S)-4-acetyl-2-oxo-8-[[1-[2-oxo-2-(trityloxyamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride

sodium;(3S,6R,10S)-4-acetyl-2-oxo-8-[[1-[2-oxo-2-(trityloxyamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride (PubChem CID 173338918) has the molecular formula C33H30N7NaO7S and a molecular weight of 691.70 g/mol. Its IUPAC name is sodium;(3S,6R,10S)-4-acetyl-2-oxo-8-[[1-[2-oxo-2-(trityloxyamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride.

Molecular Properties

Compound Namesodium;(3S,6R,10S)-4-acetyl-2-oxo-8-[[1-[2-oxo-2-(trityloxyamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
PubChem CID173338918
Molecular FormulaC33H30N7NaO7S
Molecular Weight691.70 g/mol
Exact Mass691.18
IUPAC Namesodium;(3S,6R,10S)-4-acetyl-2-oxo-8-[[1-[2-oxo-2-(trityloxyamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride
SMILESCC(=O)N1C[C@H]2OC(CSc3nnnn3CC(=O)NOC(c3ccccc3)(c3ccccc3)c3ccccc3)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23.[H-].[Na+]
InChIInChI=1S/C33H29N7O7S.Na.H/c1-20(41)38-17-24-27-29(38)30(43)40(27)28(31(44)45)25(46-24)19-48-32-34-36-37-39(32)18-26(42)35-47-33(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;;/h2-16,24,27,29H,17-19H2,1H3,(H,35,42)(H,44,45);;/q;+1;-1/t24-,27-,29+;;/m1../s1
InChIKeyKRRWEKLWQDMJND-MMWCWGMZSA-N
XLogP-0.94
TPSA169.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.70
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze sodium;(3S,6R,10S)-4-acetyl-2-oxo-8-[[1-[2-oxo-2-(trityloxyamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;(3S,6R,10S)-4-acetyl-2-oxo-8-[[1-[2-oxo-2-(trityloxyamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
The IUPAC name of sodium;(3S,6R,10S)-4-acetyl-2-oxo-8-[[1-[2-oxo-2-(trityloxyamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride (CID 173338918) is sodium;(3S,6R,10S)-4-acetyl-2-oxo-8-[[1-[2-oxo-2-(trityloxyamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride.
What is the SMILES notation for sodium;(3S,6R,10S)-4-acetyl-2-oxo-8-[[1-[2-oxo-2-(trityloxyamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
The canonical SMILES for sodium;(3S,6R,10S)-4-acetyl-2-oxo-8-[[1-[2-oxo-2-(trityloxyamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride is CC(=O)N1C[C@H]2OC(CSc3nnnn3CC(=O)NOC(c3ccccc3)(c3ccccc3)c3ccccc3)=C(C(=O)O)N3C(=O)[C@@H]1[C@@H]23.[H-].[Na+].
What is the InChIKey of sodium;(3S,6R,10S)-4-acetyl-2-oxo-8-[[1-[2-oxo-2-(trityloxyamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
The InChIKey is KRRWEKLWQDMJND-MMWCWGMZSA-N. The full InChI is InChI=1S/C33H29N7O7S.Na.H/c1-20(41)38-17-24-27-29(38)30(43)40(27)28(31(44)45)25(46-24)19-48-32-34-36-37-39(32)18-26(42)35-47-33(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23;;/h2-16,24,27,29H,17-19H2,1H3,(H,35,42)(H,44,45);;/q;+1;-1/t24-,27-,29+;;/m1../s1.
What are the key properties of sodium;(3S,6R,10S)-4-acetyl-2-oxo-8-[[1-[2-oxo-2-(trityloxyamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride?
sodium;(3S,6R,10S)-4-acetyl-2-oxo-8-[[1-[2-oxo-2-(trityloxyamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride has a molecular weight of 691.70 g/mol, XLogP of -0.94, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3S,6R,10S)-4-acetyl-2-oxo-8-[[1-[2-oxo-2-(trityloxyamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-7-oxa-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;hydride is sourced from PubChem (CID 173338918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).