(3S,4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4-dihydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

C18H31ClN2O8S — CID 137487140

About (3S,4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4-dihydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

(3S,4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4-dihydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 137487140) has the molecular formula C18H31ClN2O8S and a molecular weight of 470.97 g/mol. Its IUPAC name is (3S,4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4-dihydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4-dihydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
• PubChem CID: 137487140
• Molecular Formula: C18H31ClN2O8S
• Molecular Weight: 470.97 g/mol
• Exact Mass: 470.15
• IUPAC Name: (3S,4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4-dihydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
• SMILES: CSC1OC([C@H](NC(=O)[C@H]2NC[C@@H]3C[C@@H](O)[C@@H](O)CO[C@H]32)[C@H](C)Cl)C(O)C(O)C1O
• InChI: InChI=1S/C18H31ClN2O8S/c1-6(19)10(16-13(25)12(24)14(26)18(29-16)30-2)21-17(27)11-15-7(4-20-11)3-8(22)9(23)5-28-15/h6-16,18,20,22-26H,3-5H2,1-2H3,(H,21,27)/t6-,7-,8+,9-,10+,11-,12?,13?,14?,15+,16?,18?/m0/s1
• InChIKey: QZISBVLQDMAENS-ZSXSKFPDSA-N
• XLogP: -2.63
• TPSA: 160.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.97
LogP ≤ 5	-2.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4-dihydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?

The IUPAC name of (3S,4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4-dihydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 137487140) is (3S,4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4-dihydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.

What is the SMILES notation for (3S,4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4-dihydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?

The canonical SMILES for (3S,4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4-dihydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is CSC1OC([C@H](NC(=O)[C@H]2NC[C@@H]3C[C@@H](O)[C@@H](O)CO[C@H]32)[C@H](C)Cl)C(O)C(O)C1O.

What is the InChIKey of (3S,4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4-dihydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?

The InChIKey is QZISBVLQDMAENS-ZSXSKFPDSA-N. The full InChI is InChI=1S/C18H31ClN2O8S/c1-6(19)10(16-13(25)12(24)14(26)18(29-16)30-2)21-17(27)11-15-7(4-20-11)3-8(22)9(23)5-28-15/h6-16,18,20,22-26H,3-5H2,1-2H3,(H,21,27)/t6-,7-,8+,9-,10+,11-,12?,13?,14?,15+,16?,18?/m0/s1.

What are the key properties of (3S,4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4-dihydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?

(3S,4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4-dihydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 470.97 g/mol, XLogP of -2.63, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4-dihydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 137487140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).