(1S,8R,10S,17R,18S,19S)-5,14-dihydroxy-2,7,11,16-tetrazahexacyclo[15.2.1.02,7.08,19.010,18.011,16]icosane-3,12-dione

C16H22N4O4 — CID 11198412

IUPAC(1S,8R,10S,17R,18S,19S)-5,14-dihydroxy-2,7,11,16-tetrazahexacyclo[15.2.1.02,7.08,19.010,18.011,16]icosane-3,12-dione
SMILESO=C1CC(O)CN2[C@@H]3C[C@H]4[C@H]5[C@@H]3[C@H](C[C@H]5N3CC(O)CC(=O)N43)N12
InChIInChI=1S/C16H22N4O4/c21-7-1-13(23)19-11-3-10-16-12(4-9(15(11)16)17(19)5-7)20-14(24)2-8(22)6-18(10)20/h7-12,15-16,21-22H,1-6H2/t7?,8?,9-,10-,11+,12+,15+,16+/m1/s1
InChIKeyIGICCIKFPQIQSU-RQXADFFQSA-N
MW334.38 g/mol
LogP-1.85
Rot. Bonds

About (1S,8R,10S,17R,18S,19S)-5,14-dihydroxy-2,7,11,16-tetrazahexacyclo[15.2.1.02,7.08,19.010,18.011,16]icosane-3,12-dione

(1S,8R,10S,17R,18S,19S)-5,14-dihydroxy-2,7,11,16-tetrazahexacyclo[15.2.1.02,7.08,19.010,18.011,16]icosane-3,12-dione (PubChem CID 11198412) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is (1S,8R,10S,17R,18S,19S)-5,14-dihydroxy-2,7,11,16-tetrazahexacyclo[15.2.1.02,7.08,19.010,18.011,16]icosane-3,12-dione.

Molecular Properties

Compound Name(1S,8R,10S,17R,18S,19S)-5,14-dihydroxy-2,7,11,16-tetrazahexacyclo[15.2.1.02,7.08,19.010,18.011,16]icosane-3,12-dione
PubChem CID11198412
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name(1S,8R,10S,17R,18S,19S)-5,14-dihydroxy-2,7,11,16-tetrazahexacyclo[15.2.1.02,7.08,19.010,18.011,16]icosane-3,12-dione
SMILESO=C1CC(O)CN2[C@@H]3C[C@H]4[C@H]5[C@@H]3[C@H](C[C@H]5N3CC(O)CC(=O)N43)N12
InChIInChI=1S/C16H22N4O4/c21-7-1-13(23)19-11-3-10-16-12(4-9(15(11)16)17(19)5-7)20-14(24)2-8(22)6-18(10)20/h7-12,15-16,21-22H,1-6H2/t7?,8?,9-,10-,11+,12+,15+,16+/m1/s1
InChIKeyIGICCIKFPQIQSU-RQXADFFQSA-N
XLogP-1.85
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,8R,10S,17R,18S,19S)-5,14-dihydroxy-2,7,11,16-tetrazahexacyclo[15.2.1.02,7.08,19.010,18.011,16]icosane-3,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,10S,17R,18S,19S)-5,14-dihydroxy-2,7,11,16-tetrazahexacyclo[15.2.1.02,7.08,19.010,18.011,16]icosane-3,12-dione?
The IUPAC name of (1S,8R,10S,17R,18S,19S)-5,14-dihydroxy-2,7,11,16-tetrazahexacyclo[15.2.1.02,7.08,19.010,18.011,16]icosane-3,12-dione (CID 11198412) is (1S,8R,10S,17R,18S,19S)-5,14-dihydroxy-2,7,11,16-tetrazahexacyclo[15.2.1.02,7.08,19.010,18.011,16]icosane-3,12-dione.
What is the SMILES notation for (1S,8R,10S,17R,18S,19S)-5,14-dihydroxy-2,7,11,16-tetrazahexacyclo[15.2.1.02,7.08,19.010,18.011,16]icosane-3,12-dione?
The canonical SMILES for (1S,8R,10S,17R,18S,19S)-5,14-dihydroxy-2,7,11,16-tetrazahexacyclo[15.2.1.02,7.08,19.010,18.011,16]icosane-3,12-dione is O=C1CC(O)CN2[C@@H]3C[C@H]4[C@H]5[C@@H]3[C@H](C[C@H]5N3CC(O)CC(=O)N43)N12.
What is the InChIKey of (1S,8R,10S,17R,18S,19S)-5,14-dihydroxy-2,7,11,16-tetrazahexacyclo[15.2.1.02,7.08,19.010,18.011,16]icosane-3,12-dione?
The InChIKey is IGICCIKFPQIQSU-RQXADFFQSA-N. The full InChI is InChI=1S/C16H22N4O4/c21-7-1-13(23)19-11-3-10-16-12(4-9(15(11)16)17(19)5-7)20-14(24)2-8(22)6-18(10)20/h7-12,15-16,21-22H,1-6H2/t7?,8?,9-,10-,11+,12+,15+,16+/m1/s1.
What are the key properties of (1S,8R,10S,17R,18S,19S)-5,14-dihydroxy-2,7,11,16-tetrazahexacyclo[15.2.1.02,7.08,19.010,18.011,16]icosane-3,12-dione?
(1S,8R,10S,17R,18S,19S)-5,14-dihydroxy-2,7,11,16-tetrazahexacyclo[15.2.1.02,7.08,19.010,18.011,16]icosane-3,12-dione has a molecular weight of 334.38 g/mol, XLogP of -1.85, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,10S,17R,18S,19S)-5,14-dihydroxy-2,7,11,16-tetrazahexacyclo[15.2.1.02,7.08,19.010,18.011,16]icosane-3,12-dione is sourced from PubChem (CID 11198412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).