(1S,4S,5R,6S,7R,17S)-7-hydroxy-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

C17H25NO5 — CID 163057474

IUPAC(1S,4S,5R,6S,7R,17S)-7-hydroxy-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
SMILESC[C@@H]1[C@H](C)[C@@H](O)C(=O)OCC2=CCN3CC[C@H](OC(=O)[C@H]1C)[C@H]23
InChIInChI=1S/C17H25NO5/c1-9-10(2)15(19)17(21)22-8-12-4-6-18-7-5-13(14(12)18)23-16(20)11(9)3/h4,9-11,13-15,19H,5-8H2,1-3H3/t9-,10+,11+,13+,14+,15-/m1/s1
InChIKeyGFXWTYYPYYHXDK-MIEIIINRSA-N
MW323.39 g/mol
LogP0.74
Rot. Bonds

About (1S,4S,5R,6S,7R,17S)-7-hydroxy-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

(1S,4S,5R,6S,7R,17S)-7-hydroxy-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione (PubChem CID 163057474) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is (1S,4S,5R,6S,7R,17S)-7-hydroxy-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione.

Molecular Properties

Compound Name(1S,4S,5R,6S,7R,17S)-7-hydroxy-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
PubChem CID163057474
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name(1S,4S,5R,6S,7R,17S)-7-hydroxy-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
SMILESC[C@@H]1[C@H](C)[C@@H](O)C(=O)OCC2=CCN3CC[C@H](OC(=O)[C@H]1C)[C@H]23
InChIInChI=1S/C17H25NO5/c1-9-10(2)15(19)17(21)22-8-12-4-6-18-7-5-13(14(12)18)23-16(20)11(9)3/h4,9-11,13-15,19H,5-8H2,1-3H3/t9-,10+,11+,13+,14+,15-/m1/s1
InChIKeyGFXWTYYPYYHXDK-MIEIIINRSA-N
XLogP0.74
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,6S,7R,17S)-7-hydroxy-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione with MolForge

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Related Compounds

(1S,4R,5R,6S,16R)-5-hydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
CID 162919662
(1S,4E)-4-ethylidene-7-hydroxy-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
CID 91747937
(1R,4S,5S,6R,16R)-5,6-dihydroxy-6-[(1R)-1-hydroxyethyl]-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
CID 91746996
(1R,4R,5S,8R,9R,19R)-4,5,9-trihydroxy-8-methyl-4,9-di(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione
CID 134714988
(1R,17R)-7-hydroxy-5,6,7-trimethyl-4-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
CID 5321234
(1S,5R,6S,7S,17S)-7-hydroxy-5,6,7-trimethyl-4-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
CID 162906387
7-hydroxy-3',6,7-trimethylspiro[2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-4,2'-oxirane]-3,8-dione
CID 577603
(1R,3'S,4S,7R,17R)-7-hydroxy-3',6,7-trimethylspiro[2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-4,2'-oxirane]-3,8-dione
CID 162393092
(1R,17R)-4,7-dihydroxy-7-(hydroxymethyl)-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
CID 101289797
[(1R,4E,6R,7R,17R)-4-ethylidene-6-methyl-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate
CID 101289784
(1R,3R,4R,14R)-4-hydroxy-3-methyl-4-propan-2-yl-2,6-dioxa-11-azatricyclo[6.5.1.011,14]tetradec-8-en-5-one
CID 11594349
(1R,4R,5R,8R,9S,19R)-9-ethyl-4,5,9-trihydroxy-8-methyl-4-propan-2-yl-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione
CID 14680173

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6S,7R,17S)-7-hydroxy-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione?
The IUPAC name of (1S,4S,5R,6S,7R,17S)-7-hydroxy-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione (CID 163057474) is (1S,4S,5R,6S,7R,17S)-7-hydroxy-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione.
What is the SMILES notation for (1S,4S,5R,6S,7R,17S)-7-hydroxy-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione?
The canonical SMILES for (1S,4S,5R,6S,7R,17S)-7-hydroxy-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione is C[C@@H]1[C@H](C)[C@@H](O)C(=O)OCC2=CCN3CC[C@H](OC(=O)[C@H]1C)[C@H]23.
What is the InChIKey of (1S,4S,5R,6S,7R,17S)-7-hydroxy-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione?
The InChIKey is GFXWTYYPYYHXDK-MIEIIINRSA-N. The full InChI is InChI=1S/C17H25NO5/c1-9-10(2)15(19)17(21)22-8-12-4-6-18-7-5-13(14(12)18)23-16(20)11(9)3/h4,9-11,13-15,19H,5-8H2,1-3H3/t9-,10+,11+,13+,14+,15-/m1/s1.
What are the key properties of (1S,4S,5R,6S,7R,17S)-7-hydroxy-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione?
(1S,4S,5R,6S,7R,17S)-7-hydroxy-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione has a molecular weight of 323.39 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6S,7R,17S)-7-hydroxy-4,5,6-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione is sourced from PubChem (CID 163057474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).