(3R,5S,9R,10R,13S,14R,17S)-17-amino-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol

C19H29NO2 — CID 66708302

IUPAC(3R,5S,9R,10R,13S,14R,17S)-17-amino-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@]12C=C[C@H](O)C[C@H]1CC(O)=C1[C@@H]2CC[C@]2(C)[C@@H](N)CC[C@@H]12
InChIInChI=1S/C19H29NO2/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/h5,7,11-14,16,21-22H,3-4,6,8-10,20H2,1-2H3/t11-,12-,13-,14-,16-,18-,19-/m0/s1
InChIKeyRJPLLLLMPLWBEV-OCZJLJRPSA-N
MW303.45 g/mol
LogP3.30
Rot. Bonds

About (3R,5S,9R,10R,13S,14R,17S)-17-amino-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol

(3R,5S,9R,10R,13S,14R,17S)-17-amino-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol (PubChem CID 66708302) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (3R,5S,9R,10R,13S,14R,17S)-17-amino-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

Compound Name(3R,5S,9R,10R,13S,14R,17S)-17-amino-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
PubChem CID66708302
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(3R,5S,9R,10R,13S,14R,17S)-17-amino-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@]12C=C[C@H](O)C[C@H]1CC(O)=C1[C@@H]2CC[C@]2(C)[C@@H](N)CC[C@@H]12
InChIInChI=1S/C19H29NO2/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/h5,7,11-14,16,21-22H,3-4,6,8-10,20H2,1-2H3/t11-,12-,13-,14-,16-,18-,19-/m0/s1
InChIKeyRJPLLLLMPLWBEV-OCZJLJRPSA-N
XLogP3.30
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,5S,9R,10R,13S,14R,17S)-17-amino-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol with MolForge

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Related Compounds

(3R,5S,7S,9R,10R,13S,17S)-17-amino-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708046
(10R,13S,14R)-17-amino-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66707950
(3R,5R,7S,9R,10R,13S,17S)-7-amino-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708863
(10R,13R,17S)-10,13,17-trimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 142950810
(9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 66708474
(10R,13S,14S)-7-amino-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66707778
(3R,5S,7S,9R,10R,13S,17S)-7-methoxy-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708249
(9R,10R,13S,14S)-10,13-dimethyl-17-(methylamino)-7-methylimino-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 91024002
(3R,5S,8R,9S,10S,13S,14S,16R,17R)-17-amino-16-fluoro-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708214
(3R,5S,7S,8R,9S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708903
(9S,10R,13S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthrene-7,17-diol
CID 66708195
(9S,10R,13S,14R)-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 66708951

Frequently Asked Questions

What is the IUPAC name of (3R,5S,9R,10R,13S,14R,17S)-17-amino-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol?
The IUPAC name of (3R,5S,9R,10R,13S,14R,17S)-17-amino-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol (CID 66708302) is (3R,5S,9R,10R,13S,14R,17S)-17-amino-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol.
What is the SMILES notation for (3R,5S,9R,10R,13S,14R,17S)-17-amino-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol?
The canonical SMILES for (3R,5S,9R,10R,13S,14R,17S)-17-amino-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol is C[C@]12C=C[C@H](O)C[C@H]1CC(O)=C1[C@@H]2CC[C@]2(C)[C@@H](N)CC[C@@H]12.
What is the InChIKey of (3R,5S,9R,10R,13S,14R,17S)-17-amino-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol?
The InChIKey is RJPLLLLMPLWBEV-OCZJLJRPSA-N. The full InChI is InChI=1S/C19H29NO2/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/h5,7,11-14,16,21-22H,3-4,6,8-10,20H2,1-2H3/t11-,12-,13-,14-,16-,18-,19-/m0/s1.
What are the key properties of (3R,5S,9R,10R,13S,14R,17S)-17-amino-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol?
(3R,5S,9R,10R,13S,14R,17S)-17-amino-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 303.45 g/mol, XLogP of 3.30, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,9R,10R,13S,14R,17S)-17-amino-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 66708302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).