(8S,10R,13S,14S)-10-[2-(dimethylamino)ethyl]-13-methyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

C22H35NO2 — CID 10641273

IUPAC(8S,10R,13S,14S)-10-[2-(dimethylamino)ethyl]-13-methyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCN(C)CC[C@]12CCC(O)C=C1CC[C@@H]1C2=CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C22H35NO2/c1-21-10-9-19-17(18(21)6-7-20(21)25)5-4-15-14-16(24)8-11-22(15,19)12-13-23(2)3/h9,14,16-18,20,24-25H,4-8,10-13H2,1-3H3/t16?,17-,18-,20?,21-,22+/m0/s1
InChIKeyPZHLSPVFBHEJAR-AHJXNYHXSA-N
MW345.53 g/mol
LogP3.52
Rot. Bonds3

About (8S,10R,13S,14S)-10-[2-(dimethylamino)ethyl]-13-methyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

(8S,10R,13S,14S)-10-[2-(dimethylamino)ethyl]-13-methyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 10641273) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is (8S,10R,13S,14S)-10-[2-(dimethylamino)ethyl]-13-methyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8S,10R,13S,14S)-10-[2-(dimethylamino)ethyl]-13-methyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID10641273
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name(8S,10R,13S,14S)-10-[2-(dimethylamino)ethyl]-13-methyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCN(C)CC[C@]12CCC(O)C=C1CC[C@@H]1C2=CC[C@]2(C)C(O)CC[C@@H]12
InChIInChI=1S/C22H35NO2/c1-21-10-9-19-17(18(21)6-7-20(21)25)5-4-15-14-16(24)8-11-22(15,19)12-13-23(2)3/h9,14,16-18,20,24-25H,4-8,10-13H2,1-3H3/t16?,17-,18-,20?,21-,22+/m0/s1
InChIKeyPZHLSPVFBHEJAR-AHJXNYHXSA-N
XLogP3.52
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8S,10R,13S,14S)-10-[2-(dimethylamino)ethyl]-13-methyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(3S,8S,10S,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 102243261
(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 67741661
(10R,13S,14S,17S)-17-hydroxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 11441305
10,17-dihydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 18436641
3-hydroxy-3a,6,6-trimethyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-7-one
CID 71450978
(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
CID 174373926
(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-prop-1-ynyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 139635641
(3S,8R,9S,10S,13S,14S,17S)-10-(methoxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 57239969
2-hydroxy-1-[(10S,13S,16R,17S)-3-hydroxy-10,13-dimethyl-16-propyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 155196092
(3S,8S,9S,10S,13S,14S,17S)-3,17-dihydroxy-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 54168069
(3R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 154299677
(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethylspiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
CID 10992393

Frequently Asked Questions

What is the IUPAC name of (8S,10R,13S,14S)-10-[2-(dimethylamino)ethyl]-13-methyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8S,10R,13S,14S)-10-[2-(dimethylamino)ethyl]-13-methyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (CID 10641273) is (8S,10R,13S,14S)-10-[2-(dimethylamino)ethyl]-13-methyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8S,10R,13S,14S)-10-[2-(dimethylamino)ethyl]-13-methyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8S,10R,13S,14S)-10-[2-(dimethylamino)ethyl]-13-methyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is CN(C)CC[C@]12CCC(O)C=C1CC[C@@H]1C2=CC[C@]2(C)C(O)CC[C@@H]12.
What is the InChIKey of (8S,10R,13S,14S)-10-[2-(dimethylamino)ethyl]-13-methyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is PZHLSPVFBHEJAR-AHJXNYHXSA-N. The full InChI is InChI=1S/C22H35NO2/c1-21-10-9-19-17(18(21)6-7-20(21)25)5-4-15-14-16(24)8-11-22(15,19)12-13-23(2)3/h9,14,16-18,20,24-25H,4-8,10-13H2,1-3H3/t16?,17-,18-,20?,21-,22+/m0/s1.
What are the key properties of (8S,10R,13S,14S)-10-[2-(dimethylamino)ethyl]-13-methyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
(8S,10R,13S,14S)-10-[2-(dimethylamino)ethyl]-13-methyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 345.53 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R,13S,14S)-10-[2-(dimethylamino)ethyl]-13-methyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 10641273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).