(1R,2R,5S,6R,9R,15R,16R)-6-hydroxy-15-methyl-16-propan-2-yl-3,14-dioxa-11-azapentacyclo[7.5.1.12,5.01,11.06,15]hexadecan-4-one

C17H25NO4 — CID 163043956

IUPAC(1R,2R,5S,6R,9R,15R,16R)-6-hydroxy-15-methyl-16-propan-2-yl-3,14-dioxa-11-azapentacyclo[7.5.1.12,5.01,11.06,15]hexadecan-4-one
SMILESCC(C)[C@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)CC[C@H]3CN4CCO[C@]24[C@]31C
InChIInChI=1S/C17H25NO4/c1-9(2)11-12-14(19)22-13(11)17-15(3)10(4-5-16(12,15)20)8-18(17)6-7-21-17/h9-13,20H,4-8H2,1-3H3/t10-,11+,12+,13+,15+,16+,17-/m0/s1
InChIKeyWKNQKPAPFFKRBJ-HSGCKKNESA-N
MW307.39 g/mol
LogP1.00
Rot. Bonds1

About (1R,2R,5S,6R,9R,15R,16R)-6-hydroxy-15-methyl-16-propan-2-yl-3,14-dioxa-11-azapentacyclo[7.5.1.12,5.01,11.06,15]hexadecan-4-one

(1R,2R,5S,6R,9R,15R,16R)-6-hydroxy-15-methyl-16-propan-2-yl-3,14-dioxa-11-azapentacyclo[7.5.1.12,5.01,11.06,15]hexadecan-4-one (PubChem CID 163043956) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (1R,2R,5S,6R,9R,15R,16R)-6-hydroxy-15-methyl-16-propan-2-yl-3,14-dioxa-11-azapentacyclo[7.5.1.12,5.01,11.06,15]hexadecan-4-one.

Molecular Properties

Compound Name(1R,2R,5S,6R,9R,15R,16R)-6-hydroxy-15-methyl-16-propan-2-yl-3,14-dioxa-11-azapentacyclo[7.5.1.12,5.01,11.06,15]hexadecan-4-one
PubChem CID163043956
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(1R,2R,5S,6R,9R,15R,16R)-6-hydroxy-15-methyl-16-propan-2-yl-3,14-dioxa-11-azapentacyclo[7.5.1.12,5.01,11.06,15]hexadecan-4-one
SMILESCC(C)[C@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)CC[C@H]3CN4CCO[C@]24[C@]31C
InChIInChI=1S/C17H25NO4/c1-9(2)11-12-14(19)22-13(11)17-15(3)10(4-5-16(12,15)20)8-18(17)6-7-21-17/h9-13,20H,4-8H2,1-3H3/t10-,11+,12+,13+,15+,16+,17-/m0/s1
InChIKeyWKNQKPAPFFKRBJ-HSGCKKNESA-N
XLogP1.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2R,5S,6R,9R,15R,16R)-6-hydroxy-15-methyl-16-propan-2-yl-3,14-dioxa-11-azapentacyclo[7.5.1.12,5.01,11.06,15]hexadecan-4-one with MolForge

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Related Compounds

(1R,2R,5S,6R,9S,15S,16S)-6-hydroxy-15-methyl-16-propan-2-yl-3,14-dioxa-11-azapentacyclo[7.5.1.12,5.01,11.06,15]hexadecan-4-one
CID 154496059
7-hydroxy-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
CID 5316531
(1S,4S,7R,8S,11R,12R,13S)-13-ethenyl-1,7-dihydroxy-12-methyl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
CID 163055230
(1S,4S,7S,8R,11R,12R,13R)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
CID 154496457
(1S,4S,7S,8R,11R,12R,13S)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecane-3,9-dione
CID 162851371
(1R,2R,3S,3'S,5R,6S,7R,8S,9S,12S)-2-hydroxy-3'-[(1R)-1-hydroxyethyl]-8-methoxy-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione
CID 162898078
4,5-dihydroxy-4-(hydroxymethyl)-5-(1-methyl-4-propan-2-ylcyclohexyl)-1,3-dioxolan-2-one
CID 140561090
4-hydroxy-2,2,4-trimethyloxan-3-one
CID 14977611
1-[1-(2-propan-2-ylmorpholin-4-yl)cyclopropyl]ethanone
CID 58469536
5-hydroxy-10,10-dimethyl-4-oxatricyclo[5.2.1.01,5]decan-6-one
CID 45098827
3-hydroxy-3-methyl-6-propan-2-ylcyclohexane-1,2-dione
CID 12972800
(1R,2S,6R,8R,11R)-6-methyl-5-methylidene-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-4,10-dione
CID 132574863

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6R,9R,15R,16R)-6-hydroxy-15-methyl-16-propan-2-yl-3,14-dioxa-11-azapentacyclo[7.5.1.12,5.01,11.06,15]hexadecan-4-one?
The IUPAC name of (1R,2R,5S,6R,9R,15R,16R)-6-hydroxy-15-methyl-16-propan-2-yl-3,14-dioxa-11-azapentacyclo[7.5.1.12,5.01,11.06,15]hexadecan-4-one (CID 163043956) is (1R,2R,5S,6R,9R,15R,16R)-6-hydroxy-15-methyl-16-propan-2-yl-3,14-dioxa-11-azapentacyclo[7.5.1.12,5.01,11.06,15]hexadecan-4-one.
What is the SMILES notation for (1R,2R,5S,6R,9R,15R,16R)-6-hydroxy-15-methyl-16-propan-2-yl-3,14-dioxa-11-azapentacyclo[7.5.1.12,5.01,11.06,15]hexadecan-4-one?
The canonical SMILES for (1R,2R,5S,6R,9R,15R,16R)-6-hydroxy-15-methyl-16-propan-2-yl-3,14-dioxa-11-azapentacyclo[7.5.1.12,5.01,11.06,15]hexadecan-4-one is CC(C)[C@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)CC[C@H]3CN4CCO[C@]24[C@]31C.
What is the InChIKey of (1R,2R,5S,6R,9R,15R,16R)-6-hydroxy-15-methyl-16-propan-2-yl-3,14-dioxa-11-azapentacyclo[7.5.1.12,5.01,11.06,15]hexadecan-4-one?
The InChIKey is WKNQKPAPFFKRBJ-HSGCKKNESA-N. The full InChI is InChI=1S/C17H25NO4/c1-9(2)11-12-14(19)22-13(11)17-15(3)10(4-5-16(12,15)20)8-18(17)6-7-21-17/h9-13,20H,4-8H2,1-3H3/t10-,11+,12+,13+,15+,16+,17-/m0/s1.
What are the key properties of (1R,2R,5S,6R,9R,15R,16R)-6-hydroxy-15-methyl-16-propan-2-yl-3,14-dioxa-11-azapentacyclo[7.5.1.12,5.01,11.06,15]hexadecan-4-one?
(1R,2R,5S,6R,9R,15R,16R)-6-hydroxy-15-methyl-16-propan-2-yl-3,14-dioxa-11-azapentacyclo[7.5.1.12,5.01,11.06,15]hexadecan-4-one has a molecular weight of 307.39 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6R,9R,15R,16R)-6-hydroxy-15-methyl-16-propan-2-yl-3,14-dioxa-11-azapentacyclo[7.5.1.12,5.01,11.06,15]hexadecan-4-one is sourced from PubChem (CID 163043956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).