(8R,9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,7-diol

C19H27NO2 — CID 66708912

IUPAC(8R,9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@]12C=CC(O)CC1=CC(O)[C@@H]1[C@H]2CC[C@]2(C)C(N)=CC[C@@H]12
InChIInChI=1S/C19H27NO2/c1-18-7-5-12(21)9-11(18)10-15(22)17-13-3-4-16(20)19(13,2)8-6-14(17)18/h4-5,7,10,12-15,17,21-22H,3,6,8-9,20H2,1-2H3/t12?,13-,14+,15?,17-,18-,19-/m0/s1
InChIKeyMIBKVGSDILRQJD-YDYOXOKUSA-N
MW301.43 g/mol
LogP2.51
Rot. Bonds

About (8R,9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,7-diol

(8R,9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,7-diol (PubChem CID 66708912) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
PubChem CID66708912
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name(8R,9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@]12C=CC(O)CC1=CC(O)[C@@H]1[C@H]2CC[C@]2(C)C(N)=CC[C@@H]12
InChIInChI=1S/C19H27NO2/c1-18-7-5-12(21)9-11(18)10-15(22)17-13-3-4-16(20)19(13,2)8-6-14(17)18/h4-5,7,10,12-15,17,21-22H,3,6,8-9,20H2,1-2H3/t12?,13-,14+,15?,17-,18-,19-/m0/s1
InChIKeyMIBKVGSDILRQJD-YDYOXOKUSA-N
XLogP2.51
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,7-diol with MolForge

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Related Compounds

(8R,9R,10R,13S,14S)-3-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-7,17-diol
CID 66708143
(3R,7R,8R,9S,10R,13S,14S,17R)-17-amino-3,7-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
CID 67024835
(3R,7R,8R,9S,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708816
(3R,7R,8R,9S,10R,13S,14S,16S,17R)-17-amino-16-fluoro-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 67055687
(3S,7S,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-7,17-diol
CID 68999156
(8R,9R,10R,13S,14S)-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66709180
(8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 66708297
(8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 67055785
[(3R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 157085390
10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 3357660
(8R,9R,10R,13S,14S)-17-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 66707923
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,8,9,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-7,17-dione
CID 11594592

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,7-diol?
The IUPAC name of (8R,9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,7-diol (CID 66708912) is (8R,9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,7-diol.
What is the SMILES notation for (8R,9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,7-diol?
The canonical SMILES for (8R,9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,7-diol is C[C@]12C=CC(O)CC1=CC(O)[C@@H]1[C@H]2CC[C@]2(C)C(N)=CC[C@@H]12.
What is the InChIKey of (8R,9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,7-diol?
The InChIKey is MIBKVGSDILRQJD-YDYOXOKUSA-N. The full InChI is InChI=1S/C19H27NO2/c1-18-7-5-12(21)9-11(18)10-15(22)17-13-3-4-16(20)19(13,2)8-6-14(17)18/h4-5,7,10,12-15,17,21-22H,3,6,8-9,20H2,1-2H3/t12?,13-,14+,15?,17-,18-,19-/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,7-diol?
(8R,9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 301.43 g/mol, XLogP of 2.51, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 66708912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).