(2R,4S,9R)-13-[(dimethylamino)methyl]-2-hydroxy-15-methoxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,16-dione

C23H37NO4 — CID 134353353

IUPAC(2R,4S,9R)-13-[(dimethylamino)methyl]-2-hydroxy-15-methoxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,16-dione
SMILESCOC1CC2(CN(C)C)CCC3C1(C2=O)[C@H](O)C[C@@H]1C(C)(C)C(=O)CC[C@@]31C
InChIInChI=1S/C23H37NO4/c1-20(2)15-11-17(26)23-14(21(15,3)9-8-16(20)25)7-10-22(19(23)27,13-24(4)5)12-18(23)28-6/h14-15,17-18,26H,7-13H2,1-6H3/t14?,15-,17-,18?,21+,22?,23?/m1/s1
InChIKeyOYSWKPKZVSJGCO-RNNSXSISSA-N
MW391.55 g/mol
LogP2.69
Rot. Bonds3

About (2R,4S,9R)-13-[(dimethylamino)methyl]-2-hydroxy-15-methoxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,16-dione

(2R,4S,9R)-13-[(dimethylamino)methyl]-2-hydroxy-15-methoxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,16-dione (PubChem CID 134353353) has the molecular formula C23H37NO4 and a molecular weight of 391.55 g/mol. Its IUPAC name is (2R,4S,9R)-13-[(dimethylamino)methyl]-2-hydroxy-15-methoxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,16-dione.

Molecular Properties

Compound Name(2R,4S,9R)-13-[(dimethylamino)methyl]-2-hydroxy-15-methoxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,16-dione
PubChem CID134353353
Molecular FormulaC23H37NO4
Molecular Weight391.55 g/mol
Exact Mass391.27
IUPAC Name(2R,4S,9R)-13-[(dimethylamino)methyl]-2-hydroxy-15-methoxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,16-dione
SMILESCOC1CC2(CN(C)C)CCC3C1(C2=O)[C@H](O)C[C@@H]1C(C)(C)C(=O)CC[C@@]31C
InChIInChI=1S/C23H37NO4/c1-20(2)15-11-17(26)23-14(21(15,3)9-8-16(20)25)7-10-22(19(23)27,13-24(4)5)12-18(23)28-6/h14-15,17-18,26H,7-13H2,1-6H3/t14?,15-,17-,18?,21+,22?,23?/m1/s1
InChIKeyOYSWKPKZVSJGCO-RNNSXSISSA-N
XLogP2.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.55
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,4S,9R)-13-[(dimethylamino)methyl]-2-hydroxy-15-methoxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,16-dione with MolForge

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Related Compounds

[(1R,2R,4S,9R,10S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 156620293
(1R,2R,4S,9R,10S,13S,16R)-14-[(cyclohexylamino)methyl]-2,16-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione
CID 118721566
(2R,3S,4aS,10aR)-3-ethenyl-2-hydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
CID 100932618
[(4S,9R,17R)-15-hydroxy-5,5,9-trimethyl-14-methylidene-6,16-dioxo-2-pentacyclo[11.3.1.01,10.04,9.015,17]heptadecanyl] butanoate
CID 163978970
(2R,3R,5R,9R,10R)-3-hydroxy-2,6,6,9-tetramethylpentacyclo[11.3.1.01,13.02,10.05,9]heptadecane-7,14-dione
CID 11724204
methyl (1R,2S,5R,10R,11S,13R)-1,2,6,6,10,13,14-heptamethyl-7,16,17-trioxotetracyclo[11.3.1.02,11.05,10]heptadec-14-ene-15-carboxylate
CID 139048781
(2,15,16-trihydroxy-5,5,9-trimethyl-14-methylidene-6-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 162841876
(5R,7R,8R,9R,10R,13S,17S)-17-[(2R,3S,5R)-5-(1,2-dihydroxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 23661411
13-hydroxy-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecan-6-one
CID 74111381
(1S,4R,9S,10R,12R,13S,16S)-16-hydroxy-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-6,15-dione
CID 23412577
(3S,6R,11R,12S,16S,19R,21S)-19-methoxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(15)-en-8-one
CID 163022928
14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 3625680

Frequently Asked Questions

What is the IUPAC name of (2R,4S,9R)-13-[(dimethylamino)methyl]-2-hydroxy-15-methoxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,16-dione?
The IUPAC name of (2R,4S,9R)-13-[(dimethylamino)methyl]-2-hydroxy-15-methoxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,16-dione (CID 134353353) is (2R,4S,9R)-13-[(dimethylamino)methyl]-2-hydroxy-15-methoxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,16-dione.
What is the SMILES notation for (2R,4S,9R)-13-[(dimethylamino)methyl]-2-hydroxy-15-methoxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,16-dione?
The canonical SMILES for (2R,4S,9R)-13-[(dimethylamino)methyl]-2-hydroxy-15-methoxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,16-dione is COC1CC2(CN(C)C)CCC3C1(C2=O)[C@H](O)C[C@@H]1C(C)(C)C(=O)CC[C@@]31C.
What is the InChIKey of (2R,4S,9R)-13-[(dimethylamino)methyl]-2-hydroxy-15-methoxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,16-dione?
The InChIKey is OYSWKPKZVSJGCO-RNNSXSISSA-N. The full InChI is InChI=1S/C23H37NO4/c1-20(2)15-11-17(26)23-14(21(15,3)9-8-16(20)25)7-10-22(19(23)27,13-24(4)5)12-18(23)28-6/h14-15,17-18,26H,7-13H2,1-6H3/t14?,15-,17-,18?,21+,22?,23?/m1/s1.
What are the key properties of (2R,4S,9R)-13-[(dimethylamino)methyl]-2-hydroxy-15-methoxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,16-dione?
(2R,4S,9R)-13-[(dimethylamino)methyl]-2-hydroxy-15-methoxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,16-dione has a molecular weight of 391.55 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,9R)-13-[(dimethylamino)methyl]-2-hydroxy-15-methoxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,16-dione is sourced from PubChem (CID 134353353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).