(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

C19H29NO2 — CID 66708046

IUPAC(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
SMILESC[C@]12C=C[C@H](O)C[C@H]1C[C@H](O)C1=C3CC[C@H](N)[C@@]3(C)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/h5,7,11-12,14-16,21-22H,3-4,6,8-10,20H2,1-2H3/t11-,12-,14-,15-,16-,18-,19-/m0/s1
InChIKeyQQOLPHBUJGNEFU-CAOOBJQKSA-N
MW303.45 g/mol
LogP2.53
Rot. Bonds

About (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

(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 (PubChem CID 66708046) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66708046
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(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
SMILESC[C@]12C=C[C@H](O)C[C@H]1C[C@H](O)C1=C3CC[C@H](N)[C@@]3(C)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/h5,7,11-12,14-16,21-22H,3-4,6,8-10,20H2,1-2H3/t11-,12-,14-,15-,16-,18-,19-/m0/s1
InChIKeyQQOLPHBUJGNEFU-CAOOBJQKSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C=C[C@H](O)C[C@H]1C[C@H](O)C1=C3CC[C@H](N)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is QQOLPHBUJGNEFU-CAOOBJQKSA-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/h5,7,11-12,14-16,21-22H,3-4,6,8-10,20H2,1-2H3/t11-,12-,14-,15-,16-,18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 303.45 g/mol, XLogP of 2.53, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66708046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).