(E,8S,9S,10R,13S,14S)-4,4,10,13-tetramethyl-N-[(3R)-pyrrolidin-3-yl]oxy-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine

C25H42N2O — CID 141362970

IUPAC(E,8S,9S,10R,13S,14S)-4,4,10,13-tetramethyl-N-[(3R)-pyrrolidin-3-yl]oxy-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine
SMILESCC1(C)/C(=N/O[C@@H]2CCNC2)CC[C@@]2(C)C1CC[C@H]1[C@@H]3CCC[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C25H42N2O/c1-23(2)21-8-7-18-19-6-5-12-24(19,3)13-9-20(18)25(21,4)14-10-22(23)27-28-17-11-15-26-16-17/h17-21,26H,5-16H2,1-4H3/b27-22+/t17-,18+,19+,20+,21?,24+,25-/m1/s1
InChIKeyBGPDJJQFGKICMP-OETSDMBFSA-N
MW386.62 g/mol
LogP5.79
Rot. Bonds2

About (E,8S,9S,10R,13S,14S)-4,4,10,13-tetramethyl-N-[(3R)-pyrrolidin-3-yl]oxy-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine

(E,8S,9S,10R,13S,14S)-4,4,10,13-tetramethyl-N-[(3R)-pyrrolidin-3-yl]oxy-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine (PubChem CID 141362970) has the molecular formula C25H42N2O and a molecular weight of 386.62 g/mol. Its IUPAC name is (E,8S,9S,10R,13S,14S)-4,4,10,13-tetramethyl-N-[(3R)-pyrrolidin-3-yl]oxy-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine.

Molecular Properties

Compound Name(E,8S,9S,10R,13S,14S)-4,4,10,13-tetramethyl-N-[(3R)-pyrrolidin-3-yl]oxy-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine
PubChem CID141362970
Molecular FormulaC25H42N2O
Molecular Weight386.62 g/mol
Exact Mass386.33
IUPAC Name(E,8S,9S,10R,13S,14S)-4,4,10,13-tetramethyl-N-[(3R)-pyrrolidin-3-yl]oxy-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine
SMILESCC1(C)/C(=N/O[C@@H]2CCNC2)CC[C@@]2(C)C1CC[C@H]1[C@@H]3CCC[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C25H42N2O/c1-23(2)21-8-7-18-19-6-5-12-24(19,3)13-9-20(18)25(21,4)14-10-22(23)27-28-17-11-15-26-16-17/h17-21,26H,5-16H2,1-4H3/b27-22+/t17-,18+,19+,20+,21?,24+,25-/m1/s1
InChIKeyBGPDJJQFGKICMP-OETSDMBFSA-N
XLogP5.79
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E,8S,9S,10R,13S,14S)-4,4,10,13-tetramethyl-N-[(3R)-pyrrolidin-3-yl]oxy-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine with MolForge

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Related Compounds

(3Z,5R,6E,8S,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-5-ol
CID 141192354
(8S,9R,10R,13S,14S)-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione
CID 173128990
(8S,9R,10R,13S,14S)-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione;hydrochloride
CID 173128989
(3E,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol
CID 87655883
(3E,8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-4,4,10,13-tetramethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 87574305
(8S,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-10,13-dimethyl-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione
CID 140542513
(8R,9R,10R,13S,14S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol;hydrochloride
CID 173129127
(3E,5S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione;hydrochloride
CID 24951330
(5S,8R,9R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 124896388
(8S,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57064082
(5R,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 638018
(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452996

Frequently Asked Questions

What is the IUPAC name of (E,8S,9S,10R,13S,14S)-4,4,10,13-tetramethyl-N-[(3R)-pyrrolidin-3-yl]oxy-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine?
The IUPAC name of (E,8S,9S,10R,13S,14S)-4,4,10,13-tetramethyl-N-[(3R)-pyrrolidin-3-yl]oxy-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine (CID 141362970) is (E,8S,9S,10R,13S,14S)-4,4,10,13-tetramethyl-N-[(3R)-pyrrolidin-3-yl]oxy-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine.
What is the SMILES notation for (E,8S,9S,10R,13S,14S)-4,4,10,13-tetramethyl-N-[(3R)-pyrrolidin-3-yl]oxy-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine?
The canonical SMILES for (E,8S,9S,10R,13S,14S)-4,4,10,13-tetramethyl-N-[(3R)-pyrrolidin-3-yl]oxy-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine is CC1(C)/C(=N/O[C@@H]2CCNC2)CC[C@@]2(C)C1CC[C@H]1[C@@H]3CCC[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (E,8S,9S,10R,13S,14S)-4,4,10,13-tetramethyl-N-[(3R)-pyrrolidin-3-yl]oxy-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine?
The InChIKey is BGPDJJQFGKICMP-OETSDMBFSA-N. The full InChI is InChI=1S/C25H42N2O/c1-23(2)21-8-7-18-19-6-5-12-24(19,3)13-9-20(18)25(21,4)14-10-22(23)27-28-17-11-15-26-16-17/h17-21,26H,5-16H2,1-4H3/b27-22+/t17-,18+,19+,20+,21?,24+,25-/m1/s1.
What are the key properties of (E,8S,9S,10R,13S,14S)-4,4,10,13-tetramethyl-N-[(3R)-pyrrolidin-3-yl]oxy-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine?
(E,8S,9S,10R,13S,14S)-4,4,10,13-tetramethyl-N-[(3R)-pyrrolidin-3-yl]oxy-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine has a molecular weight of 386.62 g/mol, XLogP of 5.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,8S,9S,10R,13S,14S)-4,4,10,13-tetramethyl-N-[(3R)-pyrrolidin-3-yl]oxy-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine is sourced from PubChem (CID 141362970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).