(1S,6R,7S,16S,17R,18S,19R)-16,18,19-trihydroxy-6-methyl-5,20-dioxa-3,9-diazapentacyclo[15.2.1.01,9.03,7.010,15]icosa-10,12,14-triene-2,8-dione

C17H18N2O7 — CID 102448263

IUPAC(1S,6R,7S,16S,17R,18S,19R)-16,18,19-trihydroxy-6-methyl-5,20-dioxa-3,9-diazapentacyclo[15.2.1.01,9.03,7.010,15]icosa-10,12,14-triene-2,8-dione
SMILESC[C@H]1OCN2C(=O)[C@@]34O[C@@H]([C@@H](O)[C@H]3O)[C@@H](O)c3ccccc3N4C(=O)[C@H]12
InChIInChI=1S/C17H18N2O7/c1-7-10-15(23)19-9-5-3-2-4-8(9)11(20)13-12(21)14(22)17(19,26-13)16(24)18(10)6-25-7/h2-5,7,10-14,20-22H,6H2,1H3/t7-,10+,11+,12-,13-,14-,17+/m1/s1
InChIKeyQQVTUCRQIQCWQO-SJUWMJDZSA-N
MW362.34 g/mol
LogP-1.53
Rot. Bonds

About (1S,6R,7S,16S,17R,18S,19R)-16,18,19-trihydroxy-6-methyl-5,20-dioxa-3,9-diazapentacyclo[15.2.1.01,9.03,7.010,15]icosa-10,12,14-triene-2,8-dione

(1S,6R,7S,16S,17R,18S,19R)-16,18,19-trihydroxy-6-methyl-5,20-dioxa-3,9-diazapentacyclo[15.2.1.01,9.03,7.010,15]icosa-10,12,14-triene-2,8-dione (PubChem CID 102448263) has the molecular formula C17H18N2O7 and a molecular weight of 362.34 g/mol. Its IUPAC name is (1S,6R,7S,16S,17R,18S,19R)-16,18,19-trihydroxy-6-methyl-5,20-dioxa-3,9-diazapentacyclo[15.2.1.01,9.03,7.010,15]icosa-10,12,14-triene-2,8-dione.

Molecular Properties

Compound Name(1S,6R,7S,16S,17R,18S,19R)-16,18,19-trihydroxy-6-methyl-5,20-dioxa-3,9-diazapentacyclo[15.2.1.01,9.03,7.010,15]icosa-10,12,14-triene-2,8-dione
PubChem CID102448263
Molecular FormulaC17H18N2O7
Molecular Weight362.34 g/mol
Exact Mass362.11
IUPAC Name(1S,6R,7S,16S,17R,18S,19R)-16,18,19-trihydroxy-6-methyl-5,20-dioxa-3,9-diazapentacyclo[15.2.1.01,9.03,7.010,15]icosa-10,12,14-triene-2,8-dione
SMILESC[C@H]1OCN2C(=O)[C@@]34O[C@@H]([C@@H](O)[C@H]3O)[C@@H](O)c3ccccc3N4C(=O)[C@H]12
InChIInChI=1S/C17H18N2O7/c1-7-10-15(23)19-9-5-3-2-4-8(9)11(20)13-12(21)14(22)17(19,26-13)16(24)18(10)6-25-7/h2-5,7,10-14,20-22H,6H2,1H3/t7-,10+,11+,12-,13-,14-,17+/m1/s1
InChIKeyQQVTUCRQIQCWQO-SJUWMJDZSA-N
XLogP-1.53
TPSA119.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,6R,7S,16S,17R,18S,19R)-16,18,19-trihydroxy-6-methyl-5,20-dioxa-3,9-diazapentacyclo[15.2.1.01,9.03,7.010,15]icosa-10,12,14-triene-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,7S,16S,17R,18S,19R)-16,18,19-trihydroxy-6-methyl-5,20-dioxa-3,9-diazapentacyclo[15.2.1.01,9.03,7.010,15]icosa-10,12,14-triene-2,8-dione?
The IUPAC name of (1S,6R,7S,16S,17R,18S,19R)-16,18,19-trihydroxy-6-methyl-5,20-dioxa-3,9-diazapentacyclo[15.2.1.01,9.03,7.010,15]icosa-10,12,14-triene-2,8-dione (CID 102448263) is (1S,6R,7S,16S,17R,18S,19R)-16,18,19-trihydroxy-6-methyl-5,20-dioxa-3,9-diazapentacyclo[15.2.1.01,9.03,7.010,15]icosa-10,12,14-triene-2,8-dione.
What is the SMILES notation for (1S,6R,7S,16S,17R,18S,19R)-16,18,19-trihydroxy-6-methyl-5,20-dioxa-3,9-diazapentacyclo[15.2.1.01,9.03,7.010,15]icosa-10,12,14-triene-2,8-dione?
The canonical SMILES for (1S,6R,7S,16S,17R,18S,19R)-16,18,19-trihydroxy-6-methyl-5,20-dioxa-3,9-diazapentacyclo[15.2.1.01,9.03,7.010,15]icosa-10,12,14-triene-2,8-dione is C[C@H]1OCN2C(=O)[C@@]34O[C@@H]([C@@H](O)[C@H]3O)[C@@H](O)c3ccccc3N4C(=O)[C@H]12.
What is the InChIKey of (1S,6R,7S,16S,17R,18S,19R)-16,18,19-trihydroxy-6-methyl-5,20-dioxa-3,9-diazapentacyclo[15.2.1.01,9.03,7.010,15]icosa-10,12,14-triene-2,8-dione?
The InChIKey is QQVTUCRQIQCWQO-SJUWMJDZSA-N. The full InChI is InChI=1S/C17H18N2O7/c1-7-10-15(23)19-9-5-3-2-4-8(9)11(20)13-12(21)14(22)17(19,26-13)16(24)18(10)6-25-7/h2-5,7,10-14,20-22H,6H2,1H3/t7-,10+,11+,12-,13-,14-,17+/m1/s1.
What are the key properties of (1S,6R,7S,16S,17R,18S,19R)-16,18,19-trihydroxy-6-methyl-5,20-dioxa-3,9-diazapentacyclo[15.2.1.01,9.03,7.010,15]icosa-10,12,14-triene-2,8-dione?
(1S,6R,7S,16S,17R,18S,19R)-16,18,19-trihydroxy-6-methyl-5,20-dioxa-3,9-diazapentacyclo[15.2.1.01,9.03,7.010,15]icosa-10,12,14-triene-2,8-dione has a molecular weight of 362.34 g/mol, XLogP of -1.53, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7S,16S,17R,18S,19R)-16,18,19-trihydroxy-6-methyl-5,20-dioxa-3,9-diazapentacyclo[15.2.1.01,9.03,7.010,15]icosa-10,12,14-triene-2,8-dione is sourced from PubChem (CID 102448263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).