(10R,13S)-10,13-dimethyl-3-(methylamino)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

C20H29NO — CID 129209317

IUPAC(10R,13S)-10,13-dimethyl-3-(methylamino)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESCNC1=CC2=CCC3C(CC[C@]4(C)C(=O)CCC34)[C@@]2(C)CC1
InChIInChI=1S/C20H29NO/c1-19-10-8-14(21-3)12-13(19)4-5-15-16-6-7-18(22)20(16,2)11-9-17(15)19/h4,12,15-17,21H,5-11H2,1-3H3/t15?,16?,17?,19-,20-/m0/s1
InChIKeyGICDGCNJDUMHED-GTSVPISWSA-N
MW299.46 g/mol
LogP4.23
Rot. Bonds1

About (10R,13S)-10,13-dimethyl-3-(methylamino)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

(10R,13S)-10,13-dimethyl-3-(methylamino)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (PubChem CID 129209317) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is (10R,13S)-10,13-dimethyl-3-(methylamino)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(10R,13S)-10,13-dimethyl-3-(methylamino)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
PubChem CID129209317
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name(10R,13S)-10,13-dimethyl-3-(methylamino)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESCNC1=CC2=CCC3C(CC[C@]4(C)C(=O)CCC34)[C@@]2(C)CC1
InChIInChI=1S/C20H29NO/c1-19-10-8-14(21-3)12-13(19)4-5-15-16-6-7-18(22)20(16,2)11-9-17(15)19/h4,12,15-17,21H,5-11H2,1-3H3/t15?,16?,17?,19-,20-/m0/s1
InChIKeyGICDGCNJDUMHED-GTSVPISWSA-N
XLogP4.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (10R,13S)-10,13-dimethyl-3-(methylamino)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(1R,2S,5S,6S,9R,12R,13R)-N,6,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-16,18-dien-16-amine
CID 162981974
(10R,13S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 11076511
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl acetate
CID 54123719
(3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1,7-dione
CID 10063447
(8R,9S,10R,13S,14S)-3-(4-iodoquinolin-2-yl)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 100943065
13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 123882129
(8S,9S,10R,11S,13S,14S)-11-hydroxy-3,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 129389425
3,4-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 18978539
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 89214920
(3S,8S,9R,10R,13S,14R)-3-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 124921049
(3R,8R,9S,10R,13S,14S)-3-chloro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 13252866

Frequently Asked Questions

What is the IUPAC name of (10R,13S)-10,13-dimethyl-3-(methylamino)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (10R,13S)-10,13-dimethyl-3-(methylamino)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (CID 129209317) is (10R,13S)-10,13-dimethyl-3-(methylamino)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (10R,13S)-10,13-dimethyl-3-(methylamino)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (10R,13S)-10,13-dimethyl-3-(methylamino)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is CNC1=CC2=CCC3C(CC[C@]4(C)C(=O)CCC34)[C@@]2(C)CC1.
What is the InChIKey of (10R,13S)-10,13-dimethyl-3-(methylamino)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is GICDGCNJDUMHED-GTSVPISWSA-N. The full InChI is InChI=1S/C20H29NO/c1-19-10-8-14(21-3)12-13(19)4-5-15-16-6-7-18(22)20(16,2)11-9-17(15)19/h4,12,15-17,21H,5-11H2,1-3H3/t15?,16?,17?,19-,20-/m0/s1.
What are the key properties of (10R,13S)-10,13-dimethyl-3-(methylamino)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
(10R,13S)-10,13-dimethyl-3-(methylamino)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 299.46 g/mol, XLogP of 4.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S)-10,13-dimethyl-3-(methylamino)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 129209317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).