(1R,10R,11S)-4,11-dihydroxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one

C17H19NO4 — CID 89253290

IUPAC(1R,10R,11S)-4,11-dihydroxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one
SMILESCN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1c3cc(O)c2c1O2
InChIInChI=1S/C17H19NO4/c1-18-5-4-16-8-9(19)2-3-17(16,21)13(18)6-10-11(16)7-12(20)15-14(10)22-15/h7,13,20-21H,2-6,8H2,1H3/t13-,16-,17-/m1/s1
InChIKeyDLKMVIQULDYIRE-KBRIMQKVSA-N
MW301.34 g/mol
LogP1.48
Rot. Bonds

About (1R,10R,11S)-4,11-dihydroxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one

(1R,10R,11S)-4,11-dihydroxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one (PubChem CID 89253290) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (1R,10R,11S)-4,11-dihydroxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one.

Molecular Properties

Compound Name(1R,10R,11S)-4,11-dihydroxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one
PubChem CID89253290
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(1R,10R,11S)-4,11-dihydroxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one
SMILESCN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1c3cc(O)c2c1O2
InChIInChI=1S/C17H19NO4/c1-18-5-4-16-8-9(19)2-3-17(16,21)13(18)6-10-11(16)7-12(20)15-14(10)22-15/h7,13,20-21H,2-6,8H2,1H3/t13-,16-,17-/m1/s1
InChIKeyDLKMVIQULDYIRE-KBRIMQKVSA-N
XLogP1.48
TPSA73.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,10R,11S)-4,11-dihydroxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one with MolForge

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Related Compounds

(1R,10R,11S)-4,11-dihydroxy-18-methyl-18-prop-2-enyl-6-oxa-18-azoniapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one
CID 87720913
(1R,9R,10S)-10-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 13145934
(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
(9R,10S)-10-hydroxy-16-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4-carboxylic acid
CID 135196216
(1R,9S,10S)-4-ethoxy-10-hydroxy-3-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 3064582
(4R,4aS,7aR,12bS)-4a,11-dihydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 169441306
(1R,9R,10S)-4-hydroxy-10-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 172755156
(1R,9R,10S)-4,10-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 5493349
(1S,9S,10S)-4,10-dihydroxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 6916444
(4R,4aS,7aR)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70950653
(1R,9R,10S)-17-(cyclobutylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 57088644
(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrobromide
CID 140665547

Frequently Asked Questions

What is the IUPAC name of (1R,10R,11S)-4,11-dihydroxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one?
The IUPAC name of (1R,10R,11S)-4,11-dihydroxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one (CID 89253290) is (1R,10R,11S)-4,11-dihydroxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one.
What is the SMILES notation for (1R,10R,11S)-4,11-dihydroxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one?
The canonical SMILES for (1R,10R,11S)-4,11-dihydroxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one is CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1c3cc(O)c2c1O2.
What is the InChIKey of (1R,10R,11S)-4,11-dihydroxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one?
The InChIKey is DLKMVIQULDYIRE-KBRIMQKVSA-N. The full InChI is InChI=1S/C17H19NO4/c1-18-5-4-16-8-9(19)2-3-17(16,21)13(18)6-10-11(16)7-12(20)15-14(10)22-15/h7,13,20-21H,2-6,8H2,1H3/t13-,16-,17-/m1/s1.
What are the key properties of (1R,10R,11S)-4,11-dihydroxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one?
(1R,10R,11S)-4,11-dihydroxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one has a molecular weight of 301.34 g/mol, XLogP of 1.48, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R,11S)-4,11-dihydroxy-18-methyl-6-oxa-18-azapentacyclo[8.5.3.01,11.02,8.05,7]octadeca-2,4,7-trien-14-one is sourced from PubChem (CID 89253290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).