(1R,9R,10S)-4,10-dihydroxy-17-(3-methyloxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

C19H23NO4 — CID 175001767

IUPAC(1R,9R,10S)-4,10-dihydroxy-17-(3-methyloxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCC1OC1N1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C19H23NO4/c1-11-17(24-11)20-7-6-18-10-14(22)4-5-19(18,23)16(20)8-12-2-3-13(21)9-15(12)18/h2-3,9,11,16-17,21,23H,4-8,10H2,1H3/t11?,16-,17?,18-,19-/m1/s1
InChIKeyYNFAPDRZKLFZIX-YVRBTNROSA-N
MW329.40 g/mol
LogP1.49
Rot. Bonds1

About (1R,9R,10S)-4,10-dihydroxy-17-(3-methyloxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

(1R,9R,10S)-4,10-dihydroxy-17-(3-methyloxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (PubChem CID 175001767) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (1R,9R,10S)-4,10-dihydroxy-17-(3-methyloxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.

Molecular Properties

Compound Name(1R,9R,10S)-4,10-dihydroxy-17-(3-methyloxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
PubChem CID175001767
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(1R,9R,10S)-4,10-dihydroxy-17-(3-methyloxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCC1OC1N1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIInChI=1S/C19H23NO4/c1-11-17(24-11)20-7-6-18-10-14(22)4-5-19(18,23)16(20)8-12-2-3-13(21)9-15(12)18/h2-3,9,11,16-17,21,23H,4-8,10H2,1H3/t11?,16-,17?,18-,19-/m1/s1
InChIKeyYNFAPDRZKLFZIX-YVRBTNROSA-N
XLogP1.49
TPSA73.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,9R,10S)-4,10-dihydroxy-17-(3-methyloxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S)-4,10-dihydroxy-17-(3-methyloxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The IUPAC name of (1R,9R,10S)-4,10-dihydroxy-17-(3-methyloxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (CID 175001767) is (1R,9R,10S)-4,10-dihydroxy-17-(3-methyloxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.
What is the SMILES notation for (1R,9R,10S)-4,10-dihydroxy-17-(3-methyloxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The canonical SMILES for (1R,9R,10S)-4,10-dihydroxy-17-(3-methyloxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is CC1OC1N1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(O)cc13.
What is the InChIKey of (1R,9R,10S)-4,10-dihydroxy-17-(3-methyloxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The InChIKey is YNFAPDRZKLFZIX-YVRBTNROSA-N. The full InChI is InChI=1S/C19H23NO4/c1-11-17(24-11)20-7-6-18-10-14(22)4-5-19(18,23)16(20)8-12-2-3-13(21)9-15(12)18/h2-3,9,11,16-17,21,23H,4-8,10H2,1H3/t11?,16-,17?,18-,19-/m1/s1.
What are the key properties of (1R,9R,10S)-4,10-dihydroxy-17-(3-methyloxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
(1R,9R,10S)-4,10-dihydroxy-17-(3-methyloxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one has a molecular weight of 329.40 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S)-4,10-dihydroxy-17-(3-methyloxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 175001767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).