(9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol

C19H27NO — CID 66708474

IUPAC(9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12C=CC(O)CC1=CC=C1[C@H]2CC[C@]2(C)C(N)CC[C@@H]12
InChIInChI=1S/C19H27NO/c1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3-4,7,9,13,15-17,21H,5-6,8,10-11,20H2,1-2H3/t13?,15-,16+,17?,18-,19-/m0/s1
InChIKeyQKLRHSVLYYQKEI-SOPWEBFQSA-N
MW285.43 g/mol
LogP3.33
Rot. Bonds

About (9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol

(9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol (PubChem CID 66708474) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is (9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol
PubChem CID66708474
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name(9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12C=CC(O)CC1=CC=C1[C@H]2CC[C@]2(C)C(N)CC[C@@H]12
InChIInChI=1S/C19H27NO/c1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3-4,7,9,13,15-17,21H,5-6,8,10-11,20H2,1-2H3/t13?,15-,16+,17?,18-,19-/m0/s1
InChIKeyQKLRHSVLYYQKEI-SOPWEBFQSA-N
XLogP3.33
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (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) is (9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol is C[C@]12C=CC(O)CC1=CC=C1[C@H]2CC[C@]2(C)C(N)CC[C@@H]12.
What is the InChIKey of (9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is QKLRHSVLYYQKEI-SOPWEBFQSA-N. The full InChI is InChI=1S/C19H27NO/c1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3-4,7,9,13,15-17,21H,5-6,8,10-11,20H2,1-2H3/t13?,15-,16+,17?,18-,19-/m0/s1.
What are the key properties of (9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol?
(9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 285.43 g/mol, XLogP of 3.33, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 66708474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).