(8R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C19H29NO — CID 66708850

IUPAC(8R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H]3[C@@H](CCC4C=C(O)CC[C@@]43C)[C@@H]1C=C[C@@H]2N
InChIInChI=1S/C19H29NO/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/h5-6,11-12,14-17,21H,3-4,7-10,20H2,1-2H3/t12?,14-,15-,16-,17-,18-,19-/m0/s1
InChIKeyIYVIHPUOLUEUCT-QHDNXLQLSA-N
MW287.45 g/mol
LogP4.18
Rot. Bonds

About (8R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(8R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 66708850) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID66708850
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name(8R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H]3[C@@H](CCC4C=C(O)CC[C@@]43C)[C@@H]1C=C[C@@H]2N
InChIInChI=1S/C19H29NO/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/h5-6,11-12,14-17,21H,3-4,7-10,20H2,1-2H3/t12?,14-,15-,16-,17-,18-,19-/m0/s1
InChIKeyIYVIHPUOLUEUCT-QHDNXLQLSA-N
XLogP4.18
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 66708850) is (8R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H]3[C@@H](CCC4C=C(O)CC[C@@]43C)[C@@H]1C=C[C@@H]2N.
What is the InChIKey of (8R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is IYVIHPUOLUEUCT-QHDNXLQLSA-N. The full InChI is InChI=1S/C19H29NO/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/h5-6,11-12,14-17,21H,3-4,7-10,20H2,1-2H3/t12?,14-,15-,16-,17-,18-,19-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(8R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 287.45 g/mol, XLogP of 4.18, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 66708850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).