(1R,3R,4R,5S,6R,8S,16R,17S,18R,19R)-6,19-diamino-4,5,17,18-tetrahydroxy-2,20-dioxa-9,14-diazatricyclo[14.3.1.03,8]icosane-10,13-dione

C16H28N4O8 — CID 16741392

IUPAC(1R,3R,4R,5S,6R,8S,16R,17S,18R,19R)-6,19-diamino-4,5,17,18-tetrahydroxy-2,20-dioxa-9,14-diazatricyclo[14.3.1.03,8]icosane-10,13-dione
SMILESN[C@H]1[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3NC(=O)CCC(=O)NC[C@@H](O2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H28N4O8/c17-5-3-6-15(14(26)11(5)23)28-16-10(18)13(25)12(24)7(27-16)4-19-8(21)1-2-9(22)20-6/h5-7,10-16,23-26H,1-4,17-18H2,(H,19,21)(H,20,22)/t5-,6+,7-,10-,11+,12-,13-,14-,15-,16-/m1/s1
InChIKeyBPQBNXHFFZRRQT-RYEOYCFZSA-N
MW404.42 g/mol
LogP-5.01
Rot. Bonds

About (1R,3R,4R,5S,6R,8S,16R,17S,18R,19R)-6,19-diamino-4,5,17,18-tetrahydroxy-2,20-dioxa-9,14-diazatricyclo[14.3.1.03,8]icosane-10,13-dione

(1R,3R,4R,5S,6R,8S,16R,17S,18R,19R)-6,19-diamino-4,5,17,18-tetrahydroxy-2,20-dioxa-9,14-diazatricyclo[14.3.1.03,8]icosane-10,13-dione (PubChem CID 16741392) has the molecular formula C16H28N4O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is (1R,3R,4R,5S,6R,8S,16R,17S,18R,19R)-6,19-diamino-4,5,17,18-tetrahydroxy-2,20-dioxa-9,14-diazatricyclo[14.3.1.03,8]icosane-10,13-dione.

Molecular Properties

Compound Name(1R,3R,4R,5S,6R,8S,16R,17S,18R,19R)-6,19-diamino-4,5,17,18-tetrahydroxy-2,20-dioxa-9,14-diazatricyclo[14.3.1.03,8]icosane-10,13-dione
PubChem CID16741392
Molecular FormulaC16H28N4O8
Molecular Weight404.42 g/mol
Exact Mass404.19
IUPAC Name(1R,3R,4R,5S,6R,8S,16R,17S,18R,19R)-6,19-diamino-4,5,17,18-tetrahydroxy-2,20-dioxa-9,14-diazatricyclo[14.3.1.03,8]icosane-10,13-dione
SMILESN[C@H]1[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3NC(=O)CCC(=O)NC[C@@H](O2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H28N4O8/c17-5-3-6-15(14(26)11(5)23)28-16-10(18)13(25)12(24)7(27-16)4-19-8(21)1-2-9(22)20-6/h5-7,10-16,23-26H,1-4,17-18H2,(H,19,21)(H,20,22)/t5-,6+,7-,10-,11+,12-,13-,14-,15-,16-/m1/s1
InChIKeyBPQBNXHFFZRRQT-RYEOYCFZSA-N
XLogP-5.01
TPSA209.62 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.42
LogP ≤ 5-5.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (1R,3R,4R,5S,6R,8S,16R,17S,18R,19R)-6,19-diamino-4,5,17,18-tetrahydroxy-2,20-dioxa-9,14-diazatricyclo[14.3.1.03,8]icosane-10,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,5S,6R,8S,16R,17S,18R,19R)-6,19-diamino-4,5,17,18-tetrahydroxy-2,20-dioxa-9,14-diazatricyclo[14.3.1.03,8]icosane-10,13-dione?
The IUPAC name of (1R,3R,4R,5S,6R,8S,16R,17S,18R,19R)-6,19-diamino-4,5,17,18-tetrahydroxy-2,20-dioxa-9,14-diazatricyclo[14.3.1.03,8]icosane-10,13-dione (CID 16741392) is (1R,3R,4R,5S,6R,8S,16R,17S,18R,19R)-6,19-diamino-4,5,17,18-tetrahydroxy-2,20-dioxa-9,14-diazatricyclo[14.3.1.03,8]icosane-10,13-dione.
What is the SMILES notation for (1R,3R,4R,5S,6R,8S,16R,17S,18R,19R)-6,19-diamino-4,5,17,18-tetrahydroxy-2,20-dioxa-9,14-diazatricyclo[14.3.1.03,8]icosane-10,13-dione?
The canonical SMILES for (1R,3R,4R,5S,6R,8S,16R,17S,18R,19R)-6,19-diamino-4,5,17,18-tetrahydroxy-2,20-dioxa-9,14-diazatricyclo[14.3.1.03,8]icosane-10,13-dione is N[C@H]1[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3NC(=O)CCC(=O)NC[C@@H](O2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,3R,4R,5S,6R,8S,16R,17S,18R,19R)-6,19-diamino-4,5,17,18-tetrahydroxy-2,20-dioxa-9,14-diazatricyclo[14.3.1.03,8]icosane-10,13-dione?
The InChIKey is BPQBNXHFFZRRQT-RYEOYCFZSA-N. The full InChI is InChI=1S/C16H28N4O8/c17-5-3-6-15(14(26)11(5)23)28-16-10(18)13(25)12(24)7(27-16)4-19-8(21)1-2-9(22)20-6/h5-7,10-16,23-26H,1-4,17-18H2,(H,19,21)(H,20,22)/t5-,6+,7-,10-,11+,12-,13-,14-,15-,16-/m1/s1.
What are the key properties of (1R,3R,4R,5S,6R,8S,16R,17S,18R,19R)-6,19-diamino-4,5,17,18-tetrahydroxy-2,20-dioxa-9,14-diazatricyclo[14.3.1.03,8]icosane-10,13-dione?
(1R,3R,4R,5S,6R,8S,16R,17S,18R,19R)-6,19-diamino-4,5,17,18-tetrahydroxy-2,20-dioxa-9,14-diazatricyclo[14.3.1.03,8]icosane-10,13-dione has a molecular weight of 404.42 g/mol, XLogP of -5.01, 0 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,5S,6R,8S,16R,17S,18R,19R)-6,19-diamino-4,5,17,18-tetrahydroxy-2,20-dioxa-9,14-diazatricyclo[14.3.1.03,8]icosane-10,13-dione is sourced from PubChem (CID 16741392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).