(3R,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-7,17-diol

C19H29NO2 — CID 66708181

IUPAC(3R,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-7,17-diol
SMILESC[C@]12CC[C@H]3[C@@H](C(O)=CC4C[C@@H](N)C=C[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C19H29NO2/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/h5,7,10-14,16-17,21-22H,3-4,6,8-9,20H2,1-2H3/t11?,12-,13-,14-,16-,17-,18-,19-/m0/s1
InChIKeySFKAJIDJRXLIJZ-NJSJYTKWSA-N
MW303.45 g/mol
LogP3.15
Rot. Bonds

About (3R,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-7,17-diol

(3R,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-7,17-diol (PubChem CID 66708181) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (3R,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-7,17-diol.

Molecular Properties

Compound Name(3R,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-7,17-diol
PubChem CID66708181
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(3R,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-7,17-diol
SMILESC[C@]12CC[C@H]3[C@@H](C(O)=CC4C[C@@H](N)C=C[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C19H29NO2/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/h5,7,10-14,16-17,21-22H,3-4,6,8-9,20H2,1-2H3/t11?,12-,13-,14-,16-,17-,18-,19-/m0/s1
InChIKeySFKAJIDJRXLIJZ-NJSJYTKWSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-7,17-diol with MolForge

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Related Compounds

(3R,5S,8R,9S,10S,13S,14S,16R,17R)-17-amino-16-fluoro-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708214
(8R,9R,10S,13S,14S)-3-amino-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-7,17-diol
CID 66708355
(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708413
(5R,7S,8R,9S,10R,13S,14S,17S)-7,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-3,17-diol
CID 67055732
(5R,7R,8R,9S,10R,13S,14S,17S)-7,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708087
(3S,5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 11460489
(8R,9R,10R,13S,14S)-7,10,13-trimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708514
(3S,6S,8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 151314110
(3S,5S,6S,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 59890137
(3R,5R,8R,9S,10R,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol
CID 66708228
(3R,5S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 69002908
(10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-6,7-dione
CID 91015295

Frequently Asked Questions

What is the IUPAC name of (3R,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-7,17-diol?
The IUPAC name of (3R,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-7,17-diol (CID 66708181) is (3R,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-7,17-diol.
What is the SMILES notation for (3R,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-7,17-diol?
The canonical SMILES for (3R,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-7,17-diol is C[C@]12CC[C@H]3[C@@H](C(O)=CC4C[C@@H](N)C=C[C@@]43C)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (3R,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-7,17-diol?
The InChIKey is SFKAJIDJRXLIJZ-NJSJYTKWSA-N. The full InChI is InChI=1S/C19H29NO2/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/h5,7,10-14,16-17,21-22H,3-4,6,8-9,20H2,1-2H3/t11?,12-,13-,14-,16-,17-,18-,19-/m0/s1.
What are the key properties of (3R,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-7,17-diol?
(3R,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-7,17-diol has a molecular weight of 303.45 g/mol, XLogP of 3.15, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-7,17-diol is sourced from PubChem (CID 66708181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).