(9S,10R,13S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol

C19H27NO — CID 66707911

IUPAC(9S,10R,13S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@@H]3C(=C1C=CC2O)CCC1CC(N)C=C[C@@]13C
InChIInChI=1S/C19H27NO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h5-7,9,12-13,16-17,21H,3-4,8,10-11,20H2,1-2H3/t12?,13?,16-,17?,18+,19+/m1/s1
InChIKeyIGSMNPQEKJHXSA-BMNOCWAKSA-N
MW285.43 g/mol
LogP3.33
Rot. Bonds

About (9S,10R,13S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol

(9S,10R,13S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol (PubChem CID 66707911) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is (9S,10R,13S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(9S,10R,13S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol
PubChem CID66707911
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name(9S,10R,13S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@@H]3C(=C1C=CC2O)CCC1CC(N)C=C[C@@]13C
InChIInChI=1S/C19H27NO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h5-7,9,12-13,16-17,21H,3-4,8,10-11,20H2,1-2H3/t12?,13?,16-,17?,18+,19+/m1/s1
InChIKeyIGSMNPQEKJHXSA-BMNOCWAKSA-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 (9S,10R,13S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (9S,10R,13S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol (CID 66707911) is (9S,10R,13S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (9S,10R,13S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (9S,10R,13S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol is C[C@]12CC[C@@H]3C(=C1C=CC2O)CCC1CC(N)C=C[C@@]13C.
What is the InChIKey of (9S,10R,13S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is IGSMNPQEKJHXSA-BMNOCWAKSA-N. The full InChI is InChI=1S/C19H27NO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h5-7,9,12-13,16-17,21H,3-4,8,10-11,20H2,1-2H3/t12?,13?,16-,17?,18+,19+/m1/s1.
What are the key properties of (9S,10R,13S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol?
(9S,10R,13S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-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 (9S,10R,13S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 66707911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).