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

C19H27NO2 — CID 66708195

IUPAC(9S,10R,13S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthrene-7,17-diol
SMILESC[C@]12CC[C@@H]3C(=C1C=CC2O)C(O)CC1CC(N)C=C[C@@]13C
InChIInChI=1S/C19H27NO2/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h3-5,7,11-12,14-16,21-22H,6,8-10,20H2,1-2H3/t11?,12?,14-,15?,16?,18+,19+/m1/s1
InChIKeyBVKZVWDEKWEMNE-QQVDZGHYSA-N
MW301.43 g/mol
LogP2.30
Rot. Bonds

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

(9S,10R,13S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthrene-7,17-diol (PubChem CID 66708195) has the molecular formula C19H27NO2 and a molecular weight of 301.43 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]phenanthrene-7,17-diol.

Molecular Properties

Compound Name(9S,10R,13S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthrene-7,17-diol
PubChem CID66708195
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name(9S,10R,13S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthrene-7,17-diol
SMILESC[C@]12CC[C@@H]3C(=C1C=CC2O)C(O)CC1CC(N)C=C[C@@]13C
InChIInChI=1S/C19H27NO2/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h3-5,7,11-12,14-16,21-22H,6,8-10,20H2,1-2H3/t11?,12?,14-,15?,16?,18+,19+/m1/s1
InChIKeyBVKZVWDEKWEMNE-QQVDZGHYSA-N
XLogP2.30
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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]phenanthrene-7,17-diol?
The IUPAC name of (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) is (9S,10R,13S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthrene-7,17-diol.
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]phenanthrene-7,17-diol?
The canonical SMILES for (9S,10R,13S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthrene-7,17-diol is C[C@]12CC[C@@H]3C(=C1C=CC2O)C(O)CC1CC(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]phenanthrene-7,17-diol?
The InChIKey is BVKZVWDEKWEMNE-QQVDZGHYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h3-5,7,11-12,14-16,21-22H,6,8-10,20H2,1-2H3/t11?,12?,14-,15?,16?,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]phenanthrene-7,17-diol?
(9S,10R,13S)-3-amino-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthrene-7,17-diol has a molecular weight of 301.43 g/mol, XLogP of 2.30, 0 rotatable bonds, 3 hydrogen bond donors, and 3 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]phenanthrene-7,17-diol is sourced from PubChem (CID 66708195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).