(5R,8R,9S,10S,13S,14S)-16-[(dimethylamino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C22H37NO — CID 69269794

IUPAC(5R,8R,9S,10S,13S,14S)-16-[(dimethylamino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCN(C)CC1C[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C22H37NO/c1-21-11-6-5-7-16(21)8-9-17-18(21)10-12-22(2)19(17)13-15(20(22)24)14-23(3)4/h15-19H,5-14H2,1-4H3/t15?,16-,17-,18+,19+,21+,22+/m1/s1
InChIKeyZIGHZHMAHDEHIN-YHOXKPOUSA-N
MW331.54 g/mol
LogP4.78
Rot. Bonds2

About (5R,8R,9S,10S,13S,14S)-16-[(dimethylamino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(5R,8R,9S,10S,13S,14S)-16-[(dimethylamino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 69269794) has the molecular formula C22H37NO and a molecular weight of 331.54 g/mol. Its IUPAC name is (5R,8R,9S,10S,13S,14S)-16-[(dimethylamino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(5R,8R,9S,10S,13S,14S)-16-[(dimethylamino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID69269794
Molecular FormulaC22H37NO
Molecular Weight331.54 g/mol
Exact Mass331.29
IUPAC Name(5R,8R,9S,10S,13S,14S)-16-[(dimethylamino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCN(C)CC1C[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C22H37NO/c1-21-11-6-5-7-16(21)8-9-17-18(21)10-12-22(2)19(17)13-15(20(22)24)14-23(3)4/h15-19H,5-14H2,1-4H3/t15?,16-,17-,18+,19+,21+,22+/m1/s1
InChIKeyZIGHZHMAHDEHIN-YHOXKPOUSA-N
XLogP4.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.54
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5R,8R,9S,10S,13S,14S)-16-[(dimethylamino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
[(5R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl] 2-acetyloxyacetate
CID 45043600
(8R,9R,10S,13S,14S)-16-bromo-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 67650259
(1R,2S,5S,13S,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane
CID 173088711
(5S,10R,14S)-14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosane
CID 142981610
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 173324612
(5S,8R,9S,10S,13S,14S)-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 118905124
14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-6-one
CID 142981632
(10R,13S)-16-[(dimethylamino)methyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 51055752
(3R,8R,9S,10R,13S,14S,16S)-16-[(dimethylamino)methyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 99575431
11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadecane
CID 172568187
(10S,13S)-10,13-dimethyl-16-(1-methylimidazol-2-yl)sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 45155759

Frequently Asked Questions

What is the IUPAC name of (5R,8R,9S,10S,13S,14S)-16-[(dimethylamino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (5R,8R,9S,10S,13S,14S)-16-[(dimethylamino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 69269794) is (5R,8R,9S,10S,13S,14S)-16-[(dimethylamino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (5R,8R,9S,10S,13S,14S)-16-[(dimethylamino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (5R,8R,9S,10S,13S,14S)-16-[(dimethylamino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is CN(C)CC1C[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)C1=O.
What is the InChIKey of (5R,8R,9S,10S,13S,14S)-16-[(dimethylamino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is ZIGHZHMAHDEHIN-YHOXKPOUSA-N. The full InChI is InChI=1S/C22H37NO/c1-21-11-6-5-7-16(21)8-9-17-18(21)10-12-22(2)19(17)13-15(20(22)24)14-23(3)4/h15-19H,5-14H2,1-4H3/t15?,16-,17-,18+,19+,21+,22+/m1/s1.
What are the key properties of (5R,8R,9S,10S,13S,14S)-16-[(dimethylamino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(5R,8R,9S,10S,13S,14S)-16-[(dimethylamino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 331.54 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,9S,10S,13S,14S)-16-[(dimethylamino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 69269794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).