(4S,5aS,8S,8aR)-8-[[(1R,3S,7R,8R,9R,10R,11S,12R)-3-ethynyl-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylic acid

C28H42N2O8S — CID 174143475

IUPAC(4S,5aS,8S,8aR)-8-[[(1R,3S,7R,8R,9R,10R,11S,12R)-3-ethynyl-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylic acid
SMILESC#C[C@@H]1CC=C[C@@H](C)[C@@H](NC(=O)[C@@H]2[C@@H]3OCC[C@@H](CC(C)C)C[C@H]3CN2C(=O)O)[C@H]2O[C@H](S1)[C@H](O)[C@@H](O)[C@H]2O
InChIInChI=1S/C28H42N2O8S/c1-5-18-8-6-7-15(4)19(25-22(32)21(31)23(33)27(38-25)39-18)29-26(34)20-24-17(13-30(20)28(35)36)12-16(9-10-37-24)11-14(2)3/h1,6-7,14-25,27,31-33H,8-13H2,2-4H3,(H,29,34)(H,35,36)/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24-,25-,27-/m1/s1
InChIKeyQHQSBMZMBBOYFJ-SAVPIVJESA-N
MW566.72 g/mol
LogP1.43
Rot. Bonds4

About (4S,5aS,8S,8aR)-8-[[(1R,3S,7R,8R,9R,10R,11S,12R)-3-ethynyl-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylic acid

(4S,5aS,8S,8aR)-8-[[(1R,3S,7R,8R,9R,10R,11S,12R)-3-ethynyl-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylic acid (PubChem CID 174143475) has the molecular formula C28H42N2O8S and a molecular weight of 566.72 g/mol. Its IUPAC name is (4S,5aS,8S,8aR)-8-[[(1R,3S,7R,8R,9R,10R,11S,12R)-3-ethynyl-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylic acid.

Molecular Properties

Compound Name(4S,5aS,8S,8aR)-8-[[(1R,3S,7R,8R,9R,10R,11S,12R)-3-ethynyl-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylic acid
PubChem CID174143475
Molecular FormulaC28H42N2O8S
Molecular Weight566.72 g/mol
Exact Mass566.27
IUPAC Name(4S,5aS,8S,8aR)-8-[[(1R,3S,7R,8R,9R,10R,11S,12R)-3-ethynyl-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylic acid
SMILESC#C[C@@H]1CC=C[C@@H](C)[C@@H](NC(=O)[C@@H]2[C@@H]3OCC[C@@H](CC(C)C)C[C@H]3CN2C(=O)O)[C@H]2O[C@H](S1)[C@H](O)[C@@H](O)[C@H]2O
InChIInChI=1S/C28H42N2O8S/c1-5-18-8-6-7-15(4)19(25-22(32)21(31)23(33)27(38-25)39-18)29-26(34)20-24-17(13-30(20)28(35)36)12-16(9-10-37-24)11-14(2)3/h1,6-7,14-25,27,31-33H,8-13H2,2-4H3,(H,29,34)(H,35,36)/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24-,25-,27-/m1/s1
InChIKeyQHQSBMZMBBOYFJ-SAVPIVJESA-N
XLogP1.43
TPSA148.79 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.72
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,5aS,8S,8aR)-8-[[(1R,3S,7R,8R,9R,10R,11S,12R)-3-ethynyl-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5aS,8S,8aR)-8-[[(1R,3S,7R,8R,9R,10R,11S,12R)-3-ethynyl-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylic acid?
The IUPAC name of (4S,5aS,8S,8aR)-8-[[(1R,3S,7R,8R,9R,10R,11S,12R)-3-ethynyl-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylic acid (CID 174143475) is (4S,5aS,8S,8aR)-8-[[(1R,3S,7R,8R,9R,10R,11S,12R)-3-ethynyl-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylic acid.
What is the SMILES notation for (4S,5aS,8S,8aR)-8-[[(1R,3S,7R,8R,9R,10R,11S,12R)-3-ethynyl-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylic acid?
The canonical SMILES for (4S,5aS,8S,8aR)-8-[[(1R,3S,7R,8R,9R,10R,11S,12R)-3-ethynyl-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylic acid is C#C[C@@H]1CC=C[C@@H](C)[C@@H](NC(=O)[C@@H]2[C@@H]3OCC[C@@H](CC(C)C)C[C@H]3CN2C(=O)O)[C@H]2O[C@H](S1)[C@H](O)[C@@H](O)[C@H]2O.
What is the InChIKey of (4S,5aS,8S,8aR)-8-[[(1R,3S,7R,8R,9R,10R,11S,12R)-3-ethynyl-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylic acid?
The InChIKey is QHQSBMZMBBOYFJ-SAVPIVJESA-N. The full InChI is InChI=1S/C28H42N2O8S/c1-5-18-8-6-7-15(4)19(25-22(32)21(31)23(33)27(38-25)39-18)29-26(34)20-24-17(13-30(20)28(35)36)12-16(9-10-37-24)11-14(2)3/h1,6-7,14-25,27,31-33H,8-13H2,2-4H3,(H,29,34)(H,35,36)/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24-,25-,27-/m1/s1.
What are the key properties of (4S,5aS,8S,8aR)-8-[[(1R,3S,7R,8R,9R,10R,11S,12R)-3-ethynyl-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylic acid?
(4S,5aS,8S,8aR)-8-[[(1R,3S,7R,8R,9R,10R,11S,12R)-3-ethynyl-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylic acid has a molecular weight of 566.72 g/mol, XLogP of 1.43, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5aS,8S,8aR)-8-[[(1R,3S,7R,8R,9R,10R,11S,12R)-3-ethynyl-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]carbamoyl]-4-(2-methylpropyl)-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7-carboxylic acid is sourced from PubChem (CID 174143475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).