(9S,16S)-6-(1-aminoethyl)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol

C21H29NO2 — CID 163883258

IUPAC(9S,16S)-6-(1-aminoethyl)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
SMILESCC(N)C1CC2=C3C[C@@H](O)CC3(C)CC[C@]2(C)c2ccc(O)cc21
InChIInChI=1S/C21H29NO2/c1-12(22)15-10-19-18-9-14(24)11-20(18,2)6-7-21(19,3)17-5-4-13(23)8-16(15)17/h4-5,8,12,14-15,23-24H,6-7,9-11,22H2,1-3H3/t12?,14-,15?,20?,21-/m1/s1
InChIKeyNBYSEZIMYRMMTL-URQBCDPASA-N
MW327.47 g/mol
LogP3.74
Rot. Bonds1

About (9S,16S)-6-(1-aminoethyl)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol

(9S,16S)-6-(1-aminoethyl)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol (PubChem CID 163883258) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (9S,16S)-6-(1-aminoethyl)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol.

Molecular Properties

Compound Name(9S,16S)-6-(1-aminoethyl)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
PubChem CID163883258
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name(9S,16S)-6-(1-aminoethyl)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
SMILESCC(N)C1CC2=C3C[C@@H](O)CC3(C)CC[C@]2(C)c2ccc(O)cc21
InChIInChI=1S/C21H29NO2/c1-12(22)15-10-19-18-9-14(24)11-20(18,2)6-7-21(19,3)17-5-4-13(23)8-16(15)17/h4-5,8,12,14-15,23-24H,6-7,9-11,22H2,1-3H3/t12?,14-,15?,20?,21-/m1/s1
InChIKeyNBYSEZIMYRMMTL-URQBCDPASA-N
XLogP3.74
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(9R,13R,16S)-9-ethyl-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
CID 156531418
(9R,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13R,16S)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16R)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(10S,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13R,16S)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10R,13S,16R)-16-hydroxy-10,13-dimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one;(10S,13R,16S)-16-hydroxy-4,10,13-trimethyl-6,7,11,12,16,17-hexahydrocyclopenta[a]phenanthren-3-one
CID 159225197
(9R)-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 166025257
(9R,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-13-benzyl-9-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9S,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol;(9R,13S,16S)-9,13-dibenzyl-1-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
CID 159730725
1,3,3-trimethyl-1,2-dihydroinden-5-ol
CID 18183555
3-amino-1'-propan-2-ylspiro[1,3-dihydroindene-2,4'-piperidine]-5-ol
CID 167307365
4-methyl-1-propan-2-yl-3,4-dihydro-2H-naphthalene-1,2,6-triol
CID 163112736
methyl 2-[(1R)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]propanoate
CID 68632713
methyl (2S)-2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]propanoate
CID 59590884
(5R,8S)-5-methyl-8-propan-2-yl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 156581280
7-fluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol
CID 144629304
2-[(3-amino-6-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-yl)sulfanyl]propanamide
CID 18377118

Frequently Asked Questions

What is the IUPAC name of (9S,16S)-6-(1-aminoethyl)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?
The IUPAC name of (9S,16S)-6-(1-aminoethyl)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol (CID 163883258) is (9S,16S)-6-(1-aminoethyl)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol.
What is the SMILES notation for (9S,16S)-6-(1-aminoethyl)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?
The canonical SMILES for (9S,16S)-6-(1-aminoethyl)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol is CC(N)C1CC2=C3C[C@@H](O)CC3(C)CC[C@]2(C)c2ccc(O)cc21.
What is the InChIKey of (9S,16S)-6-(1-aminoethyl)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?
The InChIKey is NBYSEZIMYRMMTL-URQBCDPASA-N. The full InChI is InChI=1S/C21H29NO2/c1-12(22)15-10-19-18-9-14(24)11-20(18,2)6-7-21(19,3)17-5-4-13(23)8-16(15)17/h4-5,8,12,14-15,23-24H,6-7,9-11,22H2,1-3H3/t12?,14-,15?,20?,21-/m1/s1.
What are the key properties of (9S,16S)-6-(1-aminoethyl)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?
(9S,16S)-6-(1-aminoethyl)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol has a molecular weight of 327.47 g/mol, XLogP of 3.74, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,16S)-6-(1-aminoethyl)-9,13-dimethyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol is sourced from PubChem (CID 163883258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).